methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate

C27H40O2 — CID 54439992

IUPACmethyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(C=CC3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C27H40O2/c1-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27(28)29-2/h7-10,15-16,22-23,25-26H,3-6,11-14,17-20H2,1-2H3
InChIKeyWNKSGCHOYXRVHX-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.23
Rot. Bonds8

About methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate

methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate (PubChem CID 54439992) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
PubChem CID54439992
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Namemethyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(C=CC3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C27H40O2/c1-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27(28)29-2/h7-10,15-16,22-23,25-26H,3-6,11-14,17-20H2,1-2H3
InChIKeyWNKSGCHOYXRVHX-UHFFFAOYSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate 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

[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate (CID 54439992) is methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate is CCCCCc1ccc(C2CCC(C=CC3CCC(C(=O)OC)CC3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The InChIKey is WNKSGCHOYXRVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27(28)29-2/h7-10,15-16,22-23,25-26H,3-6,11-14,17-20H2,1-2H3.
What are the key properties of methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate has a molecular weight of 396.62 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54439992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).