(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

C24H36O3 — CID 23334967

IUPAC(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C24H36O3/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)27-23-16-14-22(26-2)15-17-23/h14-21H,3-13H2,1-2H3
InChIKeyYOHLAAJXWWBGHF-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.40
Rot. Bonds7

About (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334967) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334967
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C24H36O3/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)27-23-16-14-22(26-2)15-17-23/h14-21H,3-13H2,1-2H3
InChIKeyYOHLAAJXWWBGHF-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 23334967) is (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is YOHLAAJXWWBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)27-23-16-14-22(26-2)15-17-23/h14-21H,3-13H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 372.55 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).