3-Neopentylbenzoic acid
TL;DR: 3-Neopentylbenzoic acid (CAS 67688-80-6) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,2-dimethylpropyl)benzoic acid
Also Known As: 3-neopentylbenzoic acid, 3-(2,2-dimethylpropyl)benzoic acid, 3-neopentylbenzoicacid, 3-NEOPENTYLBENZOIC ACID[095H], AE-562/12222044
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 2.9734 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 334.42014 |
Chemical Identifiers
| CAS Number | 67688-80-6 |
|---|---|
| SMILES | CC(C)(C)CC1=CC(=CC=C1)C(=O)O |
Product Overview
3-Neopentylbenzoic acid (CAS 67688-80-6), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: 3-(2,2-dimethylpropyl)benzoic acid.
Chemical Property Profile of 3-Neopentylbenzoic acid
Property Insights of 3-Neopentylbenzoic acid
The XLogP value of 2.9734 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Neopentylbenzoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Neopentylbenzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Neopentylbenzoic acid has 1 hydrogen bond donor(s) and 1 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-Neopentylbenzoic acid?
The CAS number of 3-Neopentylbenzoic acid is 67688-80-6.
What is the molecular formula of 3-Neopentylbenzoic acid?
The molecular formula of 3-Neopentylbenzoic acid is C12H16O2.
What is the molecular weight of 3-Neopentylbenzoic acid?
The molecular weight of 3-Neopentylbenzoic acid is 192.12 g/mol.
Where can I buy 3-Neopentylbenzoic acid?
You can request a quote for 3-Neopentylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Neopentylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Neopentylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.