Octanoic acid, 4-allyl-3-oxo-, methyl ester
TL;DR: Octanoic acid, 4-allyl-3-oxo-, methyl ester (CAS 30414-60-9) is a chemical compound with molecular formula C12H20O3 and molecular weight 212.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-oxo-4-prop-2-enyloctanoate
Also Known As: Octanoic acid, 4-allyl-3-oxo-, methyl ester, Methyl 3-Oxo-4-allyloctanoate, methyl 3-oxo-4-prop-2-enyloctanoate, 4-Allyl-3-oxooctanoicacidmethylester, Methyl 4-butyl-3-oxo-6-heptenoate #
| Molecular Formula | C12H20O3 |
|---|---|
| Molecular Weight | 212.14 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 9 |
| Exact Mass | 212.14125 |
| Heavy Atoms | 15 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 30414-60-9 |
|---|---|
| SMILES | CCCCC(CC=C)C(=O)CC(=O)OC |
| InChIKey | NENWIDDAJWKXGF-UHFFFAOYSA-N |
Product Overview
Octanoic acid, 4-allyl-3-oxo-, methyl ester (CAS 30414-60-9), with molecular formula C12H20O3 and molecular weight 212.14 g/mol. IUPAC: methyl 3-oxo-4-prop-2-enyloctanoate.
Chemical Property Profile of Octanoic acid, 4-allyl-3-oxo-, methyl ester
Property Insights of Octanoic acid, 4-allyl-3-oxo-, methyl ester
The XLogP value of 3.0 indicates that Octanoic acid, 4-allyl-3-oxo-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Octanoic acid, 4-allyl-3-oxo-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octanoic acid, 4-allyl-3-oxo-, methyl ester has 0 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 Octanoic acid, 4-allyl-3-oxo-, methyl ester?
The CAS number of Octanoic acid, 4-allyl-3-oxo-, methyl ester is 30414-60-9.
What is the molecular formula of Octanoic acid, 4-allyl-3-oxo-, methyl ester?
The molecular formula of Octanoic acid, 4-allyl-3-oxo-, methyl ester is C12H20O3.
What is the molecular weight of Octanoic acid, 4-allyl-3-oxo-, methyl ester?
The molecular weight of Octanoic acid, 4-allyl-3-oxo-, methyl ester is 212.14 g/mol.
Where can I buy Octanoic acid, 4-allyl-3-oxo-, methyl ester?
You can request a quote for Octanoic acid, 4-allyl-3-oxo-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octanoic acid, 4-allyl-3-oxo-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Octanoic acid, 4-allyl-3-oxo-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.