2-hydroxy-2-methylhex-5-enenitrile

C7H11NO — CID 22561336

IUPAC2-hydroxy-2-methylhex-5-enenitrile
SMILESC=CCCC(C)(O)C#N
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2,9)6-8/h3,9H,1,4-5H2,2H3
InChIKeyRWBKXGLZPKQLRL-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds3

About 2-hydroxy-2-methylhex-5-enenitrile

2-hydroxy-2-methylhex-5-enenitrile (PubChem CID 22561336) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-hydroxy-2-methylhex-5-enenitrile.

Molecular Properties

Compound Name2-hydroxy-2-methylhex-5-enenitrile
PubChem CID22561336
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-hydroxy-2-methylhex-5-enenitrile
SMILESC=CCCC(C)(O)C#N
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2,9)6-8/h3,9H,1,4-5H2,2H3
InChIKeyRWBKXGLZPKQLRL-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methylpentanenitrile
CID 10898680
2-hydroxy-2-methylpentanedinitrile
CID 23346026
(4S)-1-(diethylamino)-4-methyloct-7-en-2-yn-4-ol
CID 2054254
2-hydroxy-2-methylhexanenitrile
CID 10942429
(2S)-2-hydroxy-2,5-dimethylhexanenitrile
CID 71347470
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
2-methylhex-5-en-2-amine;hydrobromide
CID 173131592
5-(3-methylbut-1-ynyl)nona-1,8-dien-5-ol
CID 10774684
4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile
CID 87590804
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
2-hydroxy-2,6,10,14-tetramethylpentadecanenitrile
CID 3268041
2-(cyclopentylamino)-2-methylhex-5-enenitrile
CID 104655926

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylhex-5-enenitrile?
The IUPAC name of 2-hydroxy-2-methylhex-5-enenitrile (CID 22561336) is 2-hydroxy-2-methylhex-5-enenitrile.
What is the SMILES notation for 2-hydroxy-2-methylhex-5-enenitrile?
The canonical SMILES for 2-hydroxy-2-methylhex-5-enenitrile is C=CCCC(C)(O)C#N.
What is the InChIKey of 2-hydroxy-2-methylhex-5-enenitrile?
The InChIKey is RWBKXGLZPKQLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-5-7(2,9)6-8/h3,9H,1,4-5H2,2H3.
What are the key properties of 2-hydroxy-2-methylhex-5-enenitrile?
2-hydroxy-2-methylhex-5-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylhex-5-enenitrile is sourced from PubChem (CID 22561336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).