[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate

C44H64O4 — CID 19742499

IUPAC[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate
SMILESCCCC(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)CCC)cc2C2CCCCC2)C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C44H64O4/c1-5-16-31(3)36-24-26-38(40(28-36)33-18-10-7-11-19-33)43(45)47-30-42(35-22-14-9-15-23-35)48-44(46)39-27-25-37(32(4)17-6-2)29-41(39)34-20-12-8-13-21-34/h24-29,31-35,42H,5-23,30H2,1-4H3
InChIKeyVXYMECIRZKALCI-UHFFFAOYSA-N
MW656.99 g/mol
LogP12.55
Rot. Bonds14

About [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate

[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate (PubChem CID 19742499) has the molecular formula C44H64O4 and a molecular weight of 656.99 g/mol. Its IUPAC name is [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate.

Molecular Properties

Compound Name[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate
PubChem CID19742499
Molecular FormulaC44H64O4
Molecular Weight656.99 g/mol
Exact Mass656.48
IUPAC Name[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate
SMILESCCCC(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)CCC)cc2C2CCCCC2)C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C44H64O4/c1-5-16-31(3)36-24-26-38(40(28-36)33-18-10-7-11-19-33)43(45)47-30-42(35-22-14-9-15-23-35)48-44(46)39-27-25-37(32(4)17-6-2)29-41(39)34-20-12-8-13-21-34/h24-29,31-35,42H,5-23,30H2,1-4H3
InChIKeyVXYMECIRZKALCI-UHFFFAOYSA-N
XLogP12.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
CID 19742388
3-(3-cyclohexyl-4-methoxyphenyl)butan-1-amine
CID 117408772
ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
CID 22718788
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
1-cyclohexylbutyl 2-ethenylbenzoate
CID 174632466
[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
CID 19742283
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861
prop-2-enyl 2-cyclohexylbenzoate
CID 175178065
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate?
The IUPAC name of [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate (CID 19742499) is [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate.
What is the SMILES notation for [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate?
The canonical SMILES for [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate is CCCC(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)CCC)cc2C2CCCCC2)C2CCCCC2)c(C2CCCCC2)c1.
What is the InChIKey of [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate?
The InChIKey is VXYMECIRZKALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64O4/c1-5-16-31(3)36-24-26-38(40(28-36)33-18-10-7-11-19-33)43(45)47-30-42(35-22-14-9-15-23-35)48-44(46)39-27-25-37(32(4)17-6-2)29-41(39)34-20-12-8-13-21-34/h24-29,31-35,42H,5-23,30H2,1-4H3.
What are the key properties of [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate?
[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate has a molecular weight of 656.99 g/mol, XLogP of 12.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate is sourced from PubChem (CID 19742499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).