(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate

C28H44O2 — CID 23334882

IUPAC(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
SMILESCCCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C28H44O2/c1-3-4-5-6-7-8-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(29)30-27-20-10-22(2)11-21-27/h16-19,22-24,27H,3-15,20-21H2,1-2H3
InChIKeySAYOVYXNSYCQSP-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.45
Rot. Bonds10

About (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate

(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate (PubChem CID 23334882) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
PubChem CID23334882
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
SMILESCCCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C28H44O2/c1-3-4-5-6-7-8-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(29)30-27-20-10-22(2)11-21-27/h16-19,22-24,27H,3-15,20-21H2,1-2H3
InChIKeySAYOVYXNSYCQSP-UHFFFAOYSA-N
XLogP8.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate
CID 54422649
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate?
The IUPAC name of (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate (CID 23334882) is (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate is CCCCCCCCC1CCC(c2ccc(C(=O)OC3CCC(C)CC3)cc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate?
The InChIKey is SAYOVYXNSYCQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-3-4-5-6-7-8-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(29)30-27-20-10-22(2)11-21-27/h16-19,22-24,27H,3-15,20-21H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate?
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate has a molecular weight of 412.66 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate is sourced from PubChem (CID 23334882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).