(E)-2-(hydroxymethyl)hex-2-enenitrile

C7H11NO — CID 10975485

IUPAC(E)-2-(hydroxymethyl)hex-2-enenitrile
SMILESCCC/C=C(\C#N)CO
InChIInChI=1S/C7H11NO/c1-2-3-4-7(5-8)6-9/h4,9H,2-3,6H2,1H3/b7-4+
InChIKeyHTXUYWRORWJEEG-QPJJXVBHSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds3

About (E)-2-(hydroxymethyl)hex-2-enenitrile

(E)-2-(hydroxymethyl)hex-2-enenitrile (PubChem CID 10975485) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)hex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)hex-2-enenitrile
PubChem CID10975485
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-2-(hydroxymethyl)hex-2-enenitrile
SMILESCCC/C=C(\C#N)CO
InChIInChI=1S/C7H11NO/c1-2-3-4-7(5-8)6-9/h4,9H,2-3,6H2,1H3/b7-4+
InChIKeyHTXUYWRORWJEEG-QPJJXVBHSA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
2-(Hydroxymethyl)but-2-enenitrile
CID 21772369
2-Hydroxy-4-methylpent-3-enenitrile
CID 14932200
(E)-2-hydroxy-3-methylhex-3-enenitrile
CID 135038964
(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
CID 135081124
(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile
CID 138971116
(3E,5E)-3-fluoro-5-(hydroxymethyl)-2-methylidenehepta-3,5-dienenitrile
CID 141947983
(E)-3-hydroxy-2-methylidenehex-4-enenitrile
CID 10080399
(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
CID 10558583
(E)-2-(hydroxymethyl)oct-2-enenitrile
CID 10773165
(E,4R)-4-hydroxy-3-methylpent-2-enenitrile
CID 10844355
(E)-2-(hydroxymethyl)pent-2-enenitrile
CID 10877073

Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)hex-2-enenitrile?
The IUPAC name of (E)-2-(hydroxymethyl)hex-2-enenitrile (CID 10975485) is (E)-2-(hydroxymethyl)hex-2-enenitrile.
What is the SMILES notation for (E)-2-(hydroxymethyl)hex-2-enenitrile?
The canonical SMILES for (E)-2-(hydroxymethyl)hex-2-enenitrile is CCC/C=C(\C#N)CO.
What is the InChIKey of (E)-2-(hydroxymethyl)hex-2-enenitrile?
The InChIKey is HTXUYWRORWJEEG-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-7(5-8)6-9/h4,9H,2-3,6H2,1H3/b7-4+.
What are the key properties of (E)-2-(hydroxymethyl)hex-2-enenitrile?
(E)-2-(hydroxymethyl)hex-2-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 (E)-2-(hydroxymethyl)hex-2-enenitrile is sourced from PubChem (CID 10975485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).