3-(Methoxycarbonyl)-2-cycloheptenone
TL;DR: 3-(Methoxycarbonyl)-2-cycloheptenone (CAS 42205-57-2) is a chemical compound with molecular formula C9H12O3 and molecular weight 168.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-oxocycloheptene-1-carboxylate
Also Known As: 3-(Methoxycarbonyl)-2-cycloheptenone, methyl 3-oxocycloheptene-1-carboxylate, methyl 3-oxocyclohept-1-ene-1-carboxylate, J1.869.453K, 3-oxo-cycloheptene-1-carboxylic acid methyl ester
| Molecular Formula | C9H12O3 |
|---|---|
| Molecular Weight | 168.08 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 168.07864 |
| Heavy Atoms | 12 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 42205-57-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=O)CCCC1 |
| InChIKey | GDTPFKPPIYKGSI-UHFFFAOYSA-N |
Product Overview
3-(Methoxycarbonyl)-2-cycloheptenone (CAS 42205-57-2), with molecular formula C9H12O3 and molecular weight 168.08 g/mol. IUPAC: methyl 3-oxocycloheptene-1-carboxylate.
Chemical Property Profile of 3-(Methoxycarbonyl)-2-cycloheptenone
Property Insights of 3-(Methoxycarbonyl)-2-cycloheptenone
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Methoxycarbonyl)-2-cycloheptenone. With a topological polar surface area (TPSA) of 43.4 Ų, 3-(Methoxycarbonyl)-2-cycloheptenone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Methoxycarbonyl)-2-cycloheptenone 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 3-(Methoxycarbonyl)-2-cycloheptenone?
The CAS number of 3-(Methoxycarbonyl)-2-cycloheptenone is 42205-57-2.
What is the molecular formula of 3-(Methoxycarbonyl)-2-cycloheptenone?
The molecular formula of 3-(Methoxycarbonyl)-2-cycloheptenone is C9H12O3.
What is the molecular weight of 3-(Methoxycarbonyl)-2-cycloheptenone?
The molecular weight of 3-(Methoxycarbonyl)-2-cycloheptenone is 168.08 g/mol.
Where can I buy 3-(Methoxycarbonyl)-2-cycloheptenone?
You can request a quote for 3-(Methoxycarbonyl)-2-cycloheptenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Methoxycarbonyl)-2-cycloheptenone?
Yes, KEHONG BIO provides custom synthesis services for 3-(Methoxycarbonyl)-2-cycloheptenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.