5-cyanohexanoic acid

C7H11NO2 — CID 11126356

IUPAC5-cyanohexanoic acid
SMILESCC(C#N)CCCC(=O)O
InChIInChI=1S/C7H11NO2/c1-6(5-8)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyDKEPFHGTUJXFLS-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.40
Rot. Bonds4

About 5-cyanohexanoic acid

5-cyanohexanoic acid (PubChem CID 11126356) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-cyanohexanoic acid.

Molecular Properties

Compound Name5-cyanohexanoic acid
PubChem CID11126356
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name5-cyanohexanoic acid
SMILESCC(C#N)CCCC(=O)O
InChIInChI=1S/C7H11NO2/c1-6(5-8)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyDKEPFHGTUJXFLS-UHFFFAOYSA-N
XLogP1.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Cyanopentanoic acid
CID 199926
4-Cyano-4-methylbutanoic acid
CID 9898827
2-Cyanopentanoic acid
CID 255339
4-Cyano-2-methylbutanoic acid
CID 18941571
2-Cyano-4-methylpentanoic acid
CID 255342
3-Cyanocyclopentane-1-carboxylic acid
CID 82418395
6-Cyanoheptanoic acid
CID 12743657
2-Cyano-2-cyclobutylacetic acid
CID 127019859
Butyl-cyanessig
CID 255340
(S)-3-cyano-5-methylhexanoic acid
CID 9855540
Hexanoic acid, 3-cyano-5-methyl-, (3R)-
CID 11183782
3-Cyano-5-methylhexanoic acid
CID 12069395

Frequently Asked Questions

What is the IUPAC name of 5-cyanohexanoic acid?
The IUPAC name of 5-cyanohexanoic acid (CID 11126356) is 5-cyanohexanoic acid.
What is the SMILES notation for 5-cyanohexanoic acid?
The canonical SMILES for 5-cyanohexanoic acid is CC(C#N)CCCC(=O)O.
What is the InChIKey of 5-cyanohexanoic acid?
The InChIKey is DKEPFHGTUJXFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(5-8)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10).
What are the key properties of 5-cyanohexanoic acid?
5-cyanohexanoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanohexanoic acid is sourced from PubChem (CID 11126356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).