(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene

C23H26N+ — CID 145403764

IUPAC(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene
SMILESC=C(C)C(=C)[CH+]C.Cc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1
InChIInChI=1S/C16H15N.C7H11/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14;1-5-7(4)6(2)3/h3,5-11H,2,4H2,1H3;5H,2,4H2,1,3H3/q;+1/b16-11+;
InChIKeyZZGNIPNFXBFWSK-YFMOEUEHSA-N
MW316.47 g/mol
LogP6.52
Rot. Bonds4

About (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene

(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene (PubChem CID 145403764) has the molecular formula C23H26N+ and a molecular weight of 316.47 g/mol. Its IUPAC name is (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene.

Molecular Properties

Compound Name(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene
PubChem CID145403764
Molecular FormulaC23H26N+
Molecular Weight316.47 g/mol
Exact Mass316.21
IUPAC Name(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene
SMILESC=C(C)C(=C)[CH+]C.Cc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1
InChIInChI=1S/C16H15N.C7H11/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14;1-5-7(4)6(2)3/h3,5-11H,2,4H2,1H3;5H,2,4H2,1,3H3/q;+1/b16-11+;
InChIKeyZZGNIPNFXBFWSK-YFMOEUEHSA-N
XLogP6.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
CID 145403765
1-(2-cyclohexa-1,5-dien-1-ylethenyl)-4-methylbenzene
CID 143018171
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
CID 143467248
cyclobutane;ethane;1-methyl-4-prop-1-en-2-ylbenzene
CID 177043562
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374853
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene?
The IUPAC name of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene (CID 145403764) is (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene.
What is the SMILES notation for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene?
The canonical SMILES for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene is C=C(C)C(=C)[CH+]C.Cc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1.
What is the InChIKey of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene?
The InChIKey is ZZGNIPNFXBFWSK-YFMOEUEHSA-N. The full InChI is InChI=1S/C16H15N.C7H11/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14;1-5-7(4)6(2)3/h3,5-11H,2,4H2,1H3;5H,2,4H2,1,3H3/q;+1/b16-11+;.
What are the key properties of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene?
(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene has a molecular weight of 316.47 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene is sourced from PubChem (CID 145403764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).