(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile

C9H15NO — CID 130122758

IUPAC(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile
SMILESC/C=C/C(O)C(C#N)C(C)C
InChIInChI=1S/C9H15NO/c1-4-5-9(11)8(6-10)7(2)3/h4-5,7-9,11H,1-3H3/b5-4+
InChIKeyWUPJVIWQRSCYLG-SNAWJCMRSA-N
MW153.22 g/mol
LogP1.72
Rot. Bonds3

About (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile

(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile (PubChem CID 130122758) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile
PubChem CID130122758
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile
SMILESC/C=C/C(O)C(C#N)C(C)C
InChIInChI=1S/C9H15NO/c1-4-5-9(11)8(6-10)7(2)3/h4-5,7-9,11H,1-3H3/b5-4+
InChIKeyWUPJVIWQRSCYLG-SNAWJCMRSA-N
XLogP1.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxycyclopent-2-en-1-nitrile
CID 129695690
(2E,5R)-4-hydroxy-5,9-dimethyldeca-2,8-dienenitrile
CID 11615335
2-(4-Hydroxycyclopent-2-en-1-yl)acetonitrile
CID 14247307
(1r,2r,6s)-6-[(1r)-1-Hydroxyethyl]-2-methyl-cyclohex-3-ene-1-carbonitrile
CID 129744233
(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
CID 130128522
(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
CID 10487217
2-(3-Cyclohexen-1-yl)-2-hydroxyacetonitrile
CID 14293634
(2R)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
CID 14293635
2-Hydroxy-2-(6-methylcyclohex-3-en-1-yl)acetonitrile
CID 20471671
2-(2-Ethylcyclohex-3-en-1-yl)-2-hydroxyacetonitrile
CID 20471675
2-Hydroxy-2-(2-methylcyclohex-3-en-1-yl)acetonitrile
CID 20471683
Trans-2-(2-Methyl-3-cyclohexen-1-yl)-2-hydroxyacetonitrile
CID 54047757

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile?
The IUPAC name of (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile (CID 130122758) is (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile?
The canonical SMILES for (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile is C/C=C/C(O)C(C#N)C(C)C.
What is the InChIKey of (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile?
The InChIKey is WUPJVIWQRSCYLG-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-5-9(11)8(6-10)7(2)3/h4-5,7-9,11H,1-3H3/b5-4+.
What are the key properties of (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile?
(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile has a molecular weight of 153.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile is sourced from PubChem (CID 130122758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).