Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester
TL;DR: Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester (CAS 109652-65-5) is a chemical compound with molecular formula C16H20O4 and molecular weight 276.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic acid
Also Known As: 2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic Acid, PHTHALIC ACID MONO-(3,3-DIMETHYL-CYCLOHEXYL) ESTER, 2-(((3,3-Dimethylcyclohexyl)oxy)carbonyl)benzoic acid, 2-{[(3,3-dimethylcyclohexyl)oxy]carbonyl}benzoic acid
| Molecular Formula | C16H20O4 |
|---|---|
| Molecular Weight | 276.14 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 276.13617 |
| Heavy Atoms | 20 |
| Complexity | 375.0 |
Chemical Identifiers
| CAS Number | 109652-65-5 |
|---|---|
| SMILES | CC1(CCCC(C1)OC(=O)C2=CC=CC=C2C(=O)O)C |
| InChIKey | GRLSIPLJSQRSJV-UHFFFAOYSA-N |
Product Overview
Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester (CAS 109652-65-5), with molecular formula C16H20O4 and molecular weight 276.14 g/mol. IUPAC: 2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic acid.
Chemical Property Profile of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester
Property Insights of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester
The XLogP value of 3.9 indicates that Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester. Following Lipinski's Rule of Five, Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester has 1 hydrogen bond donor(s) and 4 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 Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester?
The CAS number of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester is 109652-65-5.
What is the molecular formula of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester?
The molecular formula of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester is C16H20O4.
What is the molecular weight of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester?
The molecular weight of Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester is 276.14 g/mol.
Where can I buy Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester?
You can request a quote for Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Phthalic acid mono-(3,3-dimethyl-cyclohexyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.