Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-
TL;DR: Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- (CAS 6994-96-3) is a chemical compound with molecular formula C9H14O3 and molecular weight 170.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethyl-3-methylidene-5-oxohexanoic acid
Also Known As: 4,4-dimethyl-3-methylidene-5-oxohexanoic acid, 4,4-Dimethyl-3-methylene-5-oxohexanoic acid, 4,4-Dimethyl-3-methylene-5-oxohexanoicacid, Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-, 3-(1,1-Dimethyl-2-oxopropyl)-3-butenoic acid
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 226.0 |
Chemical Identifiers
| CAS Number | 6994-96-3 |
|---|---|
| SMILES | CC(=O)C(C)(C)C(=C)CC(=O)O |
| InChIKey | OOPLUIIOACUCLL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- (CAS 6994-96-3), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: 4,4-dimethyl-3-methylidene-5-oxohexanoic acid.
Chemical Property Profile of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-
Property Insights of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-. With a topological polar surface area (TPSA) of 54.4 Ų, Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-?
The CAS number of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- is 6994-96-3.
What is the molecular formula of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-?
The molecular formula of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- is C9H14O3.
What is the molecular weight of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-?
The molecular weight of Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- is 170.09 g/mol.
Where can I buy Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-?
You can request a quote for Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo-?
Yes, KEHONG BIO provides custom synthesis services for Hexanoic acid, 4,4-dimethyl-3-methylene-5-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.