4-cyano-4-hydroxyhexanoic acid

C7H11NO3 — CID 175365239

IUPAC4-cyano-4-hydroxyhexanoic acid
SMILESCCC(O)(C#N)CCC(=O)O
InChIInChI=1S/C7H11NO3/c1-2-7(11,5-8)4-3-6(9)10/h11H,2-4H2,1H3,(H,9,10)
InChIKeyXBFHMXPAYKKMDQ-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.52
Rot. Bonds4

About 4-cyano-4-hydroxyhexanoic acid

4-cyano-4-hydroxyhexanoic acid (PubChem CID 175365239) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-cyano-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name4-cyano-4-hydroxyhexanoic acid
PubChem CID175365239
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-cyano-4-hydroxyhexanoic acid
SMILESCCC(O)(C#N)CCC(=O)O
InChIInChI=1S/C7H11NO3/c1-2-7(11,5-8)4-3-6(9)10/h11H,2-4H2,1H3,(H,9,10)
InChIKeyXBFHMXPAYKKMDQ-UHFFFAOYSA-N
XLogP0.52
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4,4-dimethylhexanoic acid
CID 12563914
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
4-hydroxy-4-methyloctanoic acid
CID 18462846
4,4-dihydroxyheptanedioic acid
CID 87892288
4-(4-aminophenyl)-4-cyanohexanoic acid
CID 22921469
1-aminopropane-1,1-diol;butanedioic acid
CID 175193728
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4,4-diethylheptanoic acid
CID 155796447
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-hydroxyhexanoic acid?
The IUPAC name of 4-cyano-4-hydroxyhexanoic acid (CID 175365239) is 4-cyano-4-hydroxyhexanoic acid.
What is the SMILES notation for 4-cyano-4-hydroxyhexanoic acid?
The canonical SMILES for 4-cyano-4-hydroxyhexanoic acid is CCC(O)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-hydroxyhexanoic acid?
The InChIKey is XBFHMXPAYKKMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-7(11,5-8)4-3-6(9)10/h11H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-cyano-4-hydroxyhexanoic acid?
4-cyano-4-hydroxyhexanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-hydroxyhexanoic acid is sourced from PubChem (CID 175365239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).