(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

C27H37N — CID 19612778

IUPAC(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C27H37N/c1-3-4-6-22-10-14-26(15-11-22)27-18-16-25(17-19-27)21(2)24-12-8-23(9-13-24)7-5-20-28/h5,7,10-11,14-15,23-25,27H,2-4,6,8-9,12-13,16-19H2,1H3/b7-5+
InChIKeyUKVUNMIHHGARQQ-FNORWQNLSA-N
MW375.60 g/mol
LogP7.75
Rot. Bonds7

About (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19612778) has the molecular formula C27H37N and a molecular weight of 375.60 g/mol. Its IUPAC name is (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19612778
Molecular FormulaC27H37N
Molecular Weight375.60 g/mol
Exact Mass375.29
IUPAC Name(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C27H37N/c1-3-4-6-22-10-14-26(15-11-22)27-18-16-25(17-19-27)21(2)24-12-8-23(9-13-24)7-5-20-28/h5,7,10-11,14-15,23-25,27H,2-4,6,8-9,12-13,16-19H2,1H3/b7-5+
InChIKeyUKVUNMIHHGARQQ-FNORWQNLSA-N
XLogP7.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile with MolForge

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Related Compounds

3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613630
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612950

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (CID 19612778) is (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(CCCC)cc2)CC1.
What is the InChIKey of (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is UKVUNMIHHGARQQ-FNORWQNLSA-N. The full InChI is InChI=1S/C27H37N/c1-3-4-6-22-10-14-26(15-11-22)27-18-16-25(17-19-27)21(2)24-12-8-23(9-13-24)7-5-20-28/h5,7,10-11,14-15,23-25,27H,2-4,6,8-9,12-13,16-19H2,1H3/b7-5+.
What are the key properties of (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 375.60 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19612778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).