3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile

C15H19NO2 — CID 12644570

IUPAC3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
SMILESCOc1ccc(C(C#N)C(C)(O)C=C(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-11(2)9-15(3,17)14(10-16)12-5-7-13(18-4)8-6-12/h5-9,14,17H,1-4H3
InChIKeyOBDYBZBGFATUKF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.02
Rot. Bonds4

About 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile

3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile (PubChem CID 12644570) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
PubChem CID12644570
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
SMILESCOc1ccc(C(C#N)C(C)(O)C=C(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-11(2)9-15(3,17)14(10-16)12-5-7-13(18-4)8-6-12/h5-9,14,17H,1-4H3
InChIKeyOBDYBZBGFATUKF-UHFFFAOYSA-N
XLogP3.02
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-methoxyphenyl)-3-oxobutanenitrile
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2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
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(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene
CID 170620353
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169
CID 175713586
CID 175713586
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CID 67215235
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
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2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
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CID 139244940

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile?
The IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile (CID 12644570) is 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile?
The canonical SMILES for 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile is COc1ccc(C(C#N)C(C)(O)C=C(C)C)cc1.
What is the InChIKey of 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile?
The InChIKey is OBDYBZBGFATUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)9-15(3,17)14(10-16)12-5-7-13(18-4)8-6-12/h5-9,14,17H,1-4H3.
What are the key properties of 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile?
3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile is sourced from PubChem (CID 12644570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).