(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile

C21H29NO — CID 19613905

IUPAC(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H29NO/c1-2-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-4-3-5-16-22/h3,5,8-11,19,21H,2,4,6-7,12-15,17H2,1H3/b5-3+
InChIKeyDMIVOROSJAWZAE-HWKANZROSA-N
MW311.47 g/mol
LogP5.57
Rot. Bonds8

About (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile

(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 19613905) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID19613905
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C21H29NO/c1-2-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-4-3-5-16-22/h3,5,8-11,19,21H,2,4,6-7,12-15,17H2,1H3/b5-3+
InChIKeyDMIVOROSJAWZAE-HWKANZROSA-N
XLogP5.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 57319280
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile (CID 19613905) is (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile is CCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1.
What is the InChIKey of (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is DMIVOROSJAWZAE-HWKANZROSA-N. The full InChI is InChI=1S/C21H29NO/c1-2-6-18-8-10-20(11-9-18)17-23-21-14-12-19(13-15-21)7-4-3-5-16-22/h3,5,8-11,19,21H,2,4,6-7,12-15,17H2,1H3/b5-3+.
What are the key properties of (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 311.47 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).