2-(7-methyloctanoyloxycarbonyl)benzoic acid

C17H22O5 — CID 86249268

IUPAC2-(7-methyloctanoyloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCC(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H22O5/c1-12(2)8-4-3-5-11-15(18)22-17(21)14-10-7-6-9-13(14)16(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20)
InChIKeySNYLKSIISFUNGC-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.67
Rot. Bonds8

About 2-(7-methyloctanoyloxycarbonyl)benzoic acid

2-(7-methyloctanoyloxycarbonyl)benzoic acid (PubChem CID 86249268) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(7-methyloctanoyloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(7-methyloctanoyloxycarbonyl)benzoic acid
PubChem CID86249268
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-(7-methyloctanoyloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCC(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H22O5/c1-12(2)8-4-3-5-11-15(18)22-17(21)14-10-7-6-9-13(14)16(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20)
InChIKeySNYLKSIISFUNGC-UHFFFAOYSA-N
XLogP3.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(7-methyloctanoyloxycarbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
CID 175163689
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(6-methylheptyl)benzoic acid
CID 23133407

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctanoyloxycarbonyl)benzoic acid?
The IUPAC name of 2-(7-methyloctanoyloxycarbonyl)benzoic acid (CID 86249268) is 2-(7-methyloctanoyloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(7-methyloctanoyloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(7-methyloctanoyloxycarbonyl)benzoic acid is CC(C)CCCCCC(=O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(7-methyloctanoyloxycarbonyl)benzoic acid?
The InChIKey is SNYLKSIISFUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-12(2)8-4-3-5-11-15(18)22-17(21)14-10-7-6-9-13(14)16(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20).
What are the key properties of 2-(7-methyloctanoyloxycarbonyl)benzoic acid?
2-(7-methyloctanoyloxycarbonyl)benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctanoyloxycarbonyl)benzoic acid is sourced from PubChem (CID 86249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).