2-(6-methylheptyl)benzoic acid

C15H22O2 — CID 23133407

IUPAC2-(6-methylheptyl)benzoic acid
SMILESCC(C)CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C15H22O2/c1-12(2)8-4-3-5-9-13-10-6-7-11-14(13)15(16)17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyBCTCRMPUBVZTOE-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.14
Rot. Bonds7

About 2-(6-methylheptyl)benzoic acid

2-(6-methylheptyl)benzoic acid (PubChem CID 23133407) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(6-methylheptyl)benzoic acid.

Molecular Properties

Compound Name2-(6-methylheptyl)benzoic acid
PubChem CID23133407
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(6-methylheptyl)benzoic acid
SMILESCC(C)CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C15H22O2/c1-12(2)8-4-3-5-9-13-10-6-7-11-14(13)15(16)17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyBCTCRMPUBVZTOE-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylhexyl)benzoic acid
CID 122392323
3-(11-methyldodecyl)phthalic acid
CID 69475876
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
CID 159889030
CID 159889030
azane;2-octylbenzoic acid
CID 70171834
2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
CID 159566327
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
carbonic acid;1-(6-methylheptyl)-2-phenylbenzene
CID 159621881
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylheptyl)benzoic acid?
The IUPAC name of 2-(6-methylheptyl)benzoic acid (CID 23133407) is 2-(6-methylheptyl)benzoic acid.
What is the SMILES notation for 2-(6-methylheptyl)benzoic acid?
The canonical SMILES for 2-(6-methylheptyl)benzoic acid is CC(C)CCCCCc1ccccc1C(=O)O.
What is the InChIKey of 2-(6-methylheptyl)benzoic acid?
The InChIKey is BCTCRMPUBVZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)8-4-3-5-9-13-10-6-7-11-14(13)15(16)17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(6-methylheptyl)benzoic acid?
2-(6-methylheptyl)benzoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylheptyl)benzoic acid is sourced from PubChem (CID 23133407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).