[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate

C27H40O4 — CID 170898859

IUPAC[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C27H40O4/c1-3-5-7-21-10-14-23(15-11-21)27(29)31-25-18-16-24(17-19-25)30-26(28)22-12-8-20(6-4-2)9-13-22/h16-23H,3-15H2,1-2H3
InChIKeyAFZSOHUQXVTEDQ-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.10
Rot. Bonds9

About [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 170898859) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID170898859
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C27H40O4/c1-3-5-7-21-10-14-23(15-11-21)27(29)31-25-18-16-24(17-19-25)30-26(28)22-12-8-20(6-4-2)9-13-22/h16-23H,3-15H2,1-2H3
InChIKeyAFZSOHUQXVTEDQ-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate (CID 170898859) is [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is AFZSOHUQXVTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-3-5-7-21-10-14-23(15-11-21)27(29)31-25-18-16-24(17-19-25)30-26(28)22-12-8-20(6-4-2)9-13-22/h16-23H,3-15H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate?
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 428.61 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 170898859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).