2-(cyanomethyl)-4-octylbenzoic acid

C17H23NO2 — CID 135331865

IUPAC2-(cyanomethyl)-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(CC#N)c1
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-9-10-16(17(19)20)15(13-14)11-12-18/h9-10,13H,2-8,11H2,1H3,(H,19,20)
InChIKeyZFGBOTAMPGKGHX-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.35
Rot. Bonds9

About 2-(cyanomethyl)-4-octylbenzoic acid

2-(cyanomethyl)-4-octylbenzoic acid (PubChem CID 135331865) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-octylbenzoic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-octylbenzoic acid
PubChem CID135331865
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(cyanomethyl)-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(CC#N)c1
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-9-10-16(17(19)20)15(13-14)11-12-18/h9-10,13H,2-8,11H2,1H3,(H,19,20)
InChIKeyZFGBOTAMPGKGHX-UHFFFAOYSA-N
XLogP4.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.35
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

2-cyano-4-hexylbenzoic acid
CID 19979097
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
2-bromo-4-pentylbenzoic acid
CID 15327817
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
2-heptadecylterephthalic acid
CID 19597057
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-methyl-2-tetradecylbenzoic acid
CID 174671102

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-octylbenzoic acid?
The IUPAC name of 2-(cyanomethyl)-4-octylbenzoic acid (CID 135331865) is 2-(cyanomethyl)-4-octylbenzoic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-octylbenzoic acid?
The canonical SMILES for 2-(cyanomethyl)-4-octylbenzoic acid is CCCCCCCCc1ccc(C(=O)O)c(CC#N)c1.
What is the InChIKey of 2-(cyanomethyl)-4-octylbenzoic acid?
The InChIKey is ZFGBOTAMPGKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-9-10-16(17(19)20)15(13-14)11-12-18/h9-10,13H,2-8,11H2,1H3,(H,19,20).
What are the key properties of 2-(cyanomethyl)-4-octylbenzoic acid?
2-(cyanomethyl)-4-octylbenzoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-octylbenzoic acid is sourced from PubChem (CID 135331865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).