2-cyano-4-hexylbenzoic acid

C14H17NO2 — CID 19979097

IUPAC2-cyano-4-hexylbenzoic acid
SMILESCCCCCCc1ccc(C(=O)O)c(C#N)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-6-11-7-8-13(14(16)17)12(9-11)10-15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyQDAKAZWTOLYYBB-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.38
Rot. Bonds6

About 2-cyano-4-hexylbenzoic acid

2-cyano-4-hexylbenzoic acid (PubChem CID 19979097) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-cyano-4-hexylbenzoic acid.

Molecular Properties

Compound Name2-cyano-4-hexylbenzoic acid
PubChem CID19979097
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-cyano-4-hexylbenzoic acid
SMILESCCCCCCc1ccc(C(=O)O)c(C#N)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-6-11-7-8-13(14(16)17)12(9-11)10-15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyQDAKAZWTOLYYBB-UHFFFAOYSA-N
XLogP3.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-hexylbenzoic acid?
The IUPAC name of 2-cyano-4-hexylbenzoic acid (CID 19979097) is 2-cyano-4-hexylbenzoic acid.
What is the SMILES notation for 2-cyano-4-hexylbenzoic acid?
The canonical SMILES for 2-cyano-4-hexylbenzoic acid is CCCCCCc1ccc(C(=O)O)c(C#N)c1.
What is the InChIKey of 2-cyano-4-hexylbenzoic acid?
The InChIKey is QDAKAZWTOLYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-5-6-11-7-8-13(14(16)17)12(9-11)10-15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-cyano-4-hexylbenzoic acid?
2-cyano-4-hexylbenzoic acid has a molecular weight of 231.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-hexylbenzoic acid is sourced from PubChem (CID 19979097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).