InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H
TL;DR: InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H (CAS 145191-33-9) is a chemical compound with molecular formula C8H12O3 and molecular weight 156.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,3-dimethyl-2-(oxomethylidene)butanoate
Also Known As: Methyl 3,3-dimethyl-2-(oxomethylidene)butanoate, methyl 3,3-dimethyl-2-oxomethylidenebutanoate, InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H
| Molecular Formula | C8H12O3 |
|---|---|
| Molecular Weight | 156.08 g/mol |
| LogP | 0.9635 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 156.07864 |
| Heavy Atoms | 11 |
| Complexity | 203.86728 |
Chemical Identifiers
| CAS Number | 145191-33-9 |
|---|---|
| SMILES | CC(C)(C)C(=C=O)C(=O)OC |
Product Overview
InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H (CAS 145191-33-9), with molecular formula C8H12O3 and molecular weight 156.08 g/mol. IUPAC: methyl 3,3-dimethyl-2-(oxomethylidene)butanoate.
Chemical Property Profile of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H
Property Insights of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H
The XLogP value of 0.9635 suggests moderate lipophilicity, balancing water solubility and membrane permeability for InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H. With a topological polar surface area (TPSA) of 43.37 Ų, InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H 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 InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H?
The CAS number of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H is 145191-33-9.
What is the molecular formula of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H?
The molecular formula of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H is C8H12O3.
What is the molecular weight of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H?
The molecular weight of InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H is 156.08 g/mol.
Where can I buy InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H?
You can request a quote for InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H?
Yes, KEHONG BIO provides custom synthesis services for InChI=1/C8H12O3/c1-8(2,3)6(5-9)7(10)11-4/h1-4H and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.