4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile

C16H19NO — CID 142297381

IUPAC4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile
SMILESC=C(C)C(c1ccc(C#N)cc1)(C(C)O)C1CC1
InChIInChI=1S/C16H19NO/c1-11(2)16(12(3)18,15-8-9-15)14-6-4-13(10-17)5-7-14/h4-7,12,15,18H,1,8-9H2,2-3H3
InChIKeyUAEHJEYAGWQPKL-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.16
Rot. Bonds4

About 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile

4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile (PubChem CID 142297381) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile
PubChem CID142297381
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile
SMILESC=C(C)C(c1ccc(C#N)cc1)(C(C)O)C1CC1
InChIInChI=1S/C16H19NO/c1-11(2)16(12(3)18,15-8-9-15)14-6-4-13(10-17)5-7-14/h4-7,12,15,18H,1,8-9H2,2-3H3
InChIKeyUAEHJEYAGWQPKL-UHFFFAOYSA-N
XLogP3.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.16
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-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
2-(4-cyanophenyl)-2-cyclopentylpropanoic acid
CID 91032334
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
CID 113318956
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
CID 70485783
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
cyclopentanol;4-methylbenzonitrile
CID 144616073

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile?
The IUPAC name of 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile (CID 142297381) is 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile?
The canonical SMILES for 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile is C=C(C)C(c1ccc(C#N)cc1)(C(C)O)C1CC1.
What is the InChIKey of 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile?
The InChIKey is UAEHJEYAGWQPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(2)16(12(3)18,15-8-9-15)14-6-4-13(10-17)5-7-14/h4-7,12,15,18H,1,8-9H2,2-3H3.
What are the key properties of 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile?
4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile is sourced from PubChem (CID 142297381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).