(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile

C9H13NO — CID 12931957

IUPAC(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile
SMILESC=C/C=C(\C#N)C(O)C(C)C
InChIInChI=1S/C9H13NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,7,9,11H,1H2,2-3H3/b8-5+
InChIKeyCAGQQSSRJJCBLA-VMPITWQZSA-N
MW151.21 g/mol
LogP1.64
Rot. Bonds3

About (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile

(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile (PubChem CID 12931957) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile
PubChem CID12931957
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile
SMILESC=C/C=C(\C#N)C(O)C(C)C
InChIInChI=1S/C9H13NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,7,9,11H,1H2,2-3H3/b8-5+
InChIKeyCAGQQSSRJJCBLA-VMPITWQZSA-N
XLogP1.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
2-[(1Z,5Z,8E)-9-fluoro-4,7-dimethylcyclonona-1,5,8-trien-1-yl]-2-hydroxyacetonitrile
CID 141897139
(2Z,4E)-8-hydroxy-5,9-dimethyl-2-propan-2-yldeca-2,4,9-trienenitrile
CID 10944361
2-[(E)-1-hydroxybut-2-enyl]-3-propylhex-2-enenitrile
CID 12140501
(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 134840471
(2Z,4E,6E,8E,10R,11S)-11-hydroxy-3,7,8,10-tetramethyltrideca-2,4,6,8-tetraenenitrile
CID 138970578
(E)-3-hydroxy-2-methylidenehex-4-enenitrile
CID 10080399
(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
CID 10487217
(E)-2-ethenyl-3-hydroxyhex-4-enenitrile
CID 10558677
(Z,2Z)-3-ethyl-2-ethylidene-5-hydroxyhex-3-enenitrile
CID 10975836
(Z)-2-ethyl-4-hydroxyhex-2-enenitrile
CID 12848402
(4S,6R,7E)-6-hydroxy-4,9-dimethyldeca-7,9-dienenitrile
CID 14805484

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile?
The IUPAC name of (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile (CID 12931957) is (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile is C=C/C=C(\C#N)C(O)C(C)C.
What is the InChIKey of (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile?
The InChIKey is CAGQQSSRJJCBLA-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,7,9,11H,1H2,2-3H3/b8-5+.
What are the key properties of (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile?
(2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-methylpropyl)penta-2,4-dienenitrile is sourced from PubChem (CID 12931957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).