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

C28H42O4 — CID 3093754

IUPAC[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)CC1
InChIInChI=1S/C28H42O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeySNPSLEVSMFAFCI-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.49
Rot. Bonds10

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

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 3093754) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID3093754
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)CC1
InChIInChI=1S/C28H42O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeySNPSLEVSMFAFCI-UHFFFAOYSA-N
XLogP7.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate (CID 3093754) is [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)CC1.
What is the InChIKey of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is SNPSLEVSMFAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate?
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 442.64 g/mol, XLogP of 7.49, 10 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-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 3093754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).