[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C29H42O3 — CID 174302537

IUPAC[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C=O)CC4)cc3)CC2)CC1
InChIInChI=1S/C29H42O3/c1-2-3-21-4-8-23(9-5-21)25-12-14-27(15-13-25)29(31)32-28-18-16-26(17-19-28)24-10-6-22(20-30)7-11-24/h16-25,27H,2-15H2,1H3
InChIKeyXXOYYCODXQCWMM-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.48
Rot. Bonds7

About [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 174302537) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID174302537
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C=O)CC4)cc3)CC2)CC1
InChIInChI=1S/C29H42O3/c1-2-3-21-4-8-23(9-5-21)25-12-14-27(15-13-25)29(31)32-28-18-16-26(17-19-28)24-10-6-22(20-30)7-11-24/h16-25,27H,2-15H2,1H3
InChIKeyXXOYYCODXQCWMM-UHFFFAOYSA-N
XLogP7.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
CID 101167002
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
CID 102373288

Frequently Asked Questions

What is the IUPAC name of [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 174302537) is [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C=O)CC4)cc3)CC2)CC1.
What is the InChIKey of [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is XXOYYCODXQCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-2-3-21-4-8-23(9-5-21)25-12-14-27(15-13-25)29(31)32-28-18-16-26(17-19-28)24-10-6-22(20-30)7-11-24/h16-25,27H,2-15H2,1H3.
What are the key properties of [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 438.65 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 174302537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).