(Z)-2-butyl-3-phenylhept-2-enenitrile

C17H23N — CID 164676180

IUPAC(Z)-2-butyl-3-phenylhept-2-enenitrile
SMILESCCCC/C(C#N)=C(\CCCC)c1ccccc1
InChIInChI=1S/C17H23N/c1-3-5-10-16(14-18)17(13-6-4-2)15-11-8-7-9-12-15/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-16-
InChIKeyBCAURHBCMOYULC-MSUUIHNZSA-N
MW241.38 g/mol
LogP5.34
Rot. Bonds7

About (Z)-2-butyl-3-phenylhept-2-enenitrile

(Z)-2-butyl-3-phenylhept-2-enenitrile (PubChem CID 164676180) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (Z)-2-butyl-3-phenylhept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-butyl-3-phenylhept-2-enenitrile
PubChem CID164676180
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(Z)-2-butyl-3-phenylhept-2-enenitrile
SMILESCCCC/C(C#N)=C(\CCCC)c1ccccc1
InChIInChI=1S/C17H23N/c1-3-5-10-16(14-18)17(13-6-4-2)15-11-8-7-9-12-15/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-16-
InChIKeyBCAURHBCMOYULC-MSUUIHNZSA-N
XLogP5.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylpentylidene)propanedinitrile
CID 3597720
(Z)-3-phenyl-2-propylhex-2-enenitrile
CID 101359460
(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile
CID 164675503
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
(Z)-2-propyl-3-pyridin-4-ylhex-2-enenitrile
CID 101355868
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
10-phenyloctadec-9-en-9-amine
CID 140615449
[(E)-hept-2-en-3-yl]benzene
CID 14568345
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
(Z)-3-(3,5-difluorophenyl)-6-phenylmethoxy-2-(3-phenylmethoxypropyl)hex-2-enenitrile
CID 164675253
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyl-3-phenylhept-2-enenitrile?
The IUPAC name of (Z)-2-butyl-3-phenylhept-2-enenitrile (CID 164676180) is (Z)-2-butyl-3-phenylhept-2-enenitrile.
What is the SMILES notation for (Z)-2-butyl-3-phenylhept-2-enenitrile?
The canonical SMILES for (Z)-2-butyl-3-phenylhept-2-enenitrile is CCCC/C(C#N)=C(\CCCC)c1ccccc1.
What is the InChIKey of (Z)-2-butyl-3-phenylhept-2-enenitrile?
The InChIKey is BCAURHBCMOYULC-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H23N/c1-3-5-10-16(14-18)17(13-6-4-2)15-11-8-7-9-12-15/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-16-.
What are the key properties of (Z)-2-butyl-3-phenylhept-2-enenitrile?
(Z)-2-butyl-3-phenylhept-2-enenitrile has a molecular weight of 241.38 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyl-3-phenylhept-2-enenitrile is sourced from PubChem (CID 164676180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).