[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate

C32H46O2 — CID 102533321

IUPAC[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1cc(C)cc(-c2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)c1
InChIInChI=1S/C32H46O2/c1-4-6-8-9-10-11-13-27-22-25(3)23-30(24-27)28-18-20-31(21-19-28)34-32(33)29-16-14-26(15-17-29)12-7-5-2/h18-24,26,29H,4-17H2,1-3H3
InChIKeyVOZFIHXRJHRTRO-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.47
Rot. Bonds13

About [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate

[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 102533321) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID102533321
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1cc(C)cc(-c2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)c1
InChIInChI=1S/C32H46O2/c1-4-6-8-9-10-11-13-27-22-25(3)23-30(24-27)28-18-20-31(21-19-28)34-32(33)29-16-14-26(15-17-29)12-7-5-2/h18-24,26,29H,4-17H2,1-3H3
InChIKeyVOZFIHXRJHRTRO-UHFFFAOYSA-N
XLogP9.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate (CID 102533321) is [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate is CCCCCCCCc1cc(C)cc(-c2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)c1.
What is the InChIKey of [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is VOZFIHXRJHRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-4-6-8-9-10-11-13-27-22-25(3)23-30(24-27)28-18-20-31(21-19-28)34-32(33)29-16-14-26(15-17-29)12-7-5-2/h18-24,26,29H,4-17H2,1-3H3.
What are the key properties of [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate?
[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 462.72 g/mol, XLogP of 9.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 102533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).