2-(5-methylhexyl)benzoic acid

C14H20O2 — CID 122392323

IUPAC2-(5-methylhexyl)benzoic acid
SMILESCC(C)CCCCc1ccccc1C(=O)O
InChIInChI=1S/C14H20O2/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)14(15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyLXKCMTAPAMHSTO-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.75
Rot. Bonds6

About 2-(5-methylhexyl)benzoic acid

2-(5-methylhexyl)benzoic acid (PubChem CID 122392323) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(5-methylhexyl)benzoic acid.

Molecular Properties

Compound Name2-(5-methylhexyl)benzoic acid
PubChem CID122392323
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(5-methylhexyl)benzoic acid
SMILESCC(C)CCCCc1ccccc1C(=O)O
InChIInChI=1S/C14H20O2/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)14(15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyLXKCMTAPAMHSTO-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.75
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-(6-methylheptyl)benzoic acid
CID 23133407
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
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
CID 159566327
azane;2-butylbenzoic acid
CID 174819524
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)benzoic acid?
The IUPAC name of 2-(5-methylhexyl)benzoic acid (CID 122392323) is 2-(5-methylhexyl)benzoic acid.
What is the SMILES notation for 2-(5-methylhexyl)benzoic acid?
The canonical SMILES for 2-(5-methylhexyl)benzoic acid is CC(C)CCCCc1ccccc1C(=O)O.
What is the InChIKey of 2-(5-methylhexyl)benzoic acid?
The InChIKey is LXKCMTAPAMHSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)14(15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-methylhexyl)benzoic acid?
2-(5-methylhexyl)benzoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)benzoic acid is sourced from PubChem (CID 122392323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).