(E,4S)-4-hydroxyoct-2-enenitrile

C8H13NO — CID 92975566

IUPAC(E,4S)-4-hydroxyoct-2-enenitrile
SMILESCCCC[C@H](O)/C=C/C#N
InChIInChI=1S/C8H13NO/c1-2-3-5-8(10)6-4-7-9/h4,6,8,10H,2-3,5H2,1H3/b6-4+/t8-/m0/s1
InChIKeyWSRYLWOAPRCPFD-JQTRYQTASA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds4

About (E,4S)-4-hydroxyoct-2-enenitrile

(E,4S)-4-hydroxyoct-2-enenitrile (PubChem CID 92975566) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E,4S)-4-hydroxyoct-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-4-hydroxyoct-2-enenitrile
PubChem CID92975566
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E,4S)-4-hydroxyoct-2-enenitrile
SMILESCCCC[C@H](O)/C=C/C#N
InChIInChI=1S/C8H13NO/c1-2-3-5-8(10)6-4-7-9/h4,6,8,10H,2-3,5H2,1H3/b6-4+/t8-/m0/s1
InChIKeyWSRYLWOAPRCPFD-JQTRYQTASA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.62
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

2-Octen-4-ol, (2E)-
CID 5366203
CID 89274
CID 89274
(Z)-Oct-2-en-4-ol
CID 6436558
6-Decen-5-ol
CID 3020095
Propylhept-3-en-2-ol
CID 6365997
(E,2S)-2-hydroxynon-3-enenitrile
CID 10855671
(E,5S)-dec-6-en-5-ol
CID 11040941
(2E,5R)-4-hydroxy-5,9-dimethyldeca-2,8-dienenitrile
CID 11615335
(2E)-4-hydroxy-2-octenenitrile
CID 13613149
(E,4R)-4-hydroxyoct-2-enenitrile
CID 13613150
(E)-2-hydroxynon-3-enenitrile
CID 101501693
(Z)-4-hydroxyoct-2-enenitrile
CID 102015988

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-hydroxyoct-2-enenitrile?
The IUPAC name of (E,4S)-4-hydroxyoct-2-enenitrile (CID 92975566) is (E,4S)-4-hydroxyoct-2-enenitrile.
What is the SMILES notation for (E,4S)-4-hydroxyoct-2-enenitrile?
The canonical SMILES for (E,4S)-4-hydroxyoct-2-enenitrile is CCCC[C@H](O)/C=C/C#N.
What is the InChIKey of (E,4S)-4-hydroxyoct-2-enenitrile?
The InChIKey is WSRYLWOAPRCPFD-JQTRYQTASA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-5-8(10)6-4-7-9/h4,6,8,10H,2-3,5H2,1H3/b6-4+/t8-/m0/s1.
What are the key properties of (E,4S)-4-hydroxyoct-2-enenitrile?
(E,4S)-4-hydroxyoct-2-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-hydroxyoct-2-enenitrile is sourced from PubChem (CID 92975566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).