3,3,6-Trimethyl-2,5-heptanedione
TL;DR: 3,3,6-Trimethyl-2,5-heptanedione (CAS 51513-40-7) is a chemical compound with molecular formula C10H18O2 and molecular weight 170.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3,6-trimethylheptane-2,5-dione
Also Known As: 3,3,6-Trimethyl-2,5-heptanedione, 3,3,6-trimethylheptane-2,5-dione, 3,3,5-trimethylheptan-2,5-dione, 2,5-Heptanedione, 3,3,6-trimethyl-, 3,3,6-Trimethyl-2,5-heptanedione #
| Molecular Formula | C10H18O2 |
|---|---|
| Molecular Weight | 170.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 170.13068 |
| Heavy Atoms | 12 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 51513-40-7 |
|---|---|
| SMILES | CC(C)C(=O)CC(C)(C)C(=O)C |
| InChIKey | LIDVGVHMQULMLH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3,6-Trimethyl-2,5-heptanedione (CAS 51513-40-7), with molecular formula C10H18O2 and molecular weight 170.13 g/mol. IUPAC: 3,3,6-trimethylheptane-2,5-dione.
Chemical Property Profile of 3,3,6-Trimethyl-2,5-heptanedione
Property Insights of 3,3,6-Trimethyl-2,5-heptanedione
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3,6-Trimethyl-2,5-heptanedione. With a topological polar surface area (TPSA) of 34.1 Ų, 3,3,6-Trimethyl-2,5-heptanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3,6-Trimethyl-2,5-heptanedione has 0 hydrogen bond donor(s) and 2 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 3,3,6-Trimethyl-2,5-heptanedione?
The CAS number of 3,3,6-Trimethyl-2,5-heptanedione is 51513-40-7.
What is the molecular formula of 3,3,6-Trimethyl-2,5-heptanedione?
The molecular formula of 3,3,6-Trimethyl-2,5-heptanedione is C10H18O2.
What is the molecular weight of 3,3,6-Trimethyl-2,5-heptanedione?
The molecular weight of 3,3,6-Trimethyl-2,5-heptanedione is 170.13 g/mol.
Where can I buy 3,3,6-Trimethyl-2,5-heptanedione?
You can request a quote for 3,3,6-Trimethyl-2,5-heptanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3,6-Trimethyl-2,5-heptanedione?
Yes, KEHONG BIO provides custom synthesis services for 3,3,6-Trimethyl-2,5-heptanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.