[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate

C31H46O5 — CID 147715552

IUPAC[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOC1CCC(C(=O)Oc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C31H46O5/c1-3-5-6-7-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-8-23-35-30(32)4-2/h4,14-15,20-21,24-25,27-28H,2-3,5-13,16-19,22-23H2,1H3
InChIKeyGVOCUSAJDDFTJO-UHFFFAOYSA-N
MW498.70 g/mol
LogP7.53
Rot. Bonds14

About [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate

[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate (PubChem CID 147715552) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
PubChem CID147715552
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOC1CCC(C(=O)Oc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C31H46O5/c1-3-5-6-7-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-8-23-35-30(32)4-2/h4,14-15,20-21,24-25,27-28H,2-3,5-13,16-19,22-23H2,1H3
InChIKeyGVOCUSAJDDFTJO-UHFFFAOYSA-N
XLogP7.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)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

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134236388
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate (CID 147715552) is [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCOC1CCC(C(=O)Oc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1.
What is the InChIKey of [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
The InChIKey is GVOCUSAJDDFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O5/c1-3-5-6-7-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-8-23-35-30(32)4-2/h4,14-15,20-21,24-25,27-28H,2-3,5-13,16-19,22-23H2,1H3.
What are the key properties of [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate?
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate has a molecular weight of 498.70 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 147715552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).