2-heptyl-4-methoxybenzoic acid

C15H22O3 — CID 174870119

IUPAC2-heptyl-4-methoxybenzoic acid
SMILESCCCCCCCc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-8-12-11-13(18-2)9-10-14(12)15(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyBIHIVWIPEBDCKJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.91
Rot. Bonds8

About 2-heptyl-4-methoxybenzoic acid

2-heptyl-4-methoxybenzoic acid (PubChem CID 174870119) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-heptyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-heptyl-4-methoxybenzoic acid
PubChem CID174870119
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-heptyl-4-methoxybenzoic acid
SMILESCCCCCCCc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-8-12-11-13(18-2)9-10-14(12)15(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyBIHIVWIPEBDCKJ-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
2-heptadecylterephthalic acid
CID 19597057
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-ethenyl-2-octadecylbenzoic acid
CID 67535409
2-[2-(furan-3-yl)ethyl]-4-methoxybenzoic acid
CID 167607988
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methoxybenzoic acid?
The IUPAC name of 2-heptyl-4-methoxybenzoic acid (CID 174870119) is 2-heptyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-heptyl-4-methoxybenzoic acid?
The canonical SMILES for 2-heptyl-4-methoxybenzoic acid is CCCCCCCc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-heptyl-4-methoxybenzoic acid?
The InChIKey is BIHIVWIPEBDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-7-8-12-11-13(18-2)9-10-14(12)15(16)17/h9-11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-heptyl-4-methoxybenzoic acid?
2-heptyl-4-methoxybenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methoxybenzoic acid is sourced from PubChem (CID 174870119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).