[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate

C32H44O4 — CID 19742388

IUPAC[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
SMILESCC(C)CCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCC(C)C)cc2)C2CCCCC2)cc1
InChIInChI=1S/C32H44O4/c1-23(2)10-12-25-14-18-28(19-15-25)31(33)35-22-30(27-8-6-5-7-9-27)36-32(34)29-20-16-26(17-21-29)13-11-24(3)4/h14-21,23-24,27,30H,5-13,22H2,1-4H3
InChIKeyJFGNAIDIHLWBCU-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.83
Rot. Bonds12

About [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate

[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate (PubChem CID 19742388) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate.

Molecular Properties

Compound Name[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
PubChem CID19742388
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
SMILESCC(C)CCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCC(C)C)cc2)C2CCCCC2)cc1
InChIInChI=1S/C32H44O4/c1-23(2)10-12-25-14-18-28(19-15-25)31(33)35-22-30(27-8-6-5-7-9-27)36-32(34)29-20-16-26(17-21-29)13-11-24(3)4/h14-21,23-24,27,30H,5-13,22H2,1-4H3
InChIKeyJFGNAIDIHLWBCU-UHFFFAOYSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
CID 19742283
[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate
CID 40737009
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
[2-cyclohexyl-2-(2-cyclohexyl-4-pentan-2-ylbenzoyl)oxyethyl] 2-cyclohexyl-4-pentan-2-ylbenzoate
CID 19742499

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate?
The IUPAC name of [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate (CID 19742388) is [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate.
What is the SMILES notation for [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate?
The canonical SMILES for [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate is CC(C)CCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCC(C)C)cc2)C2CCCCC2)cc1.
What is the InChIKey of [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate?
The InChIKey is JFGNAIDIHLWBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-23(2)10-12-25-14-18-28(19-15-25)31(33)35-22-30(27-8-6-5-7-9-27)36-32(34)29-20-16-26(17-21-29)13-11-24(3)4/h14-21,23-24,27,30H,5-13,22H2,1-4H3.
What are the key properties of [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate?
[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate has a molecular weight of 492.70 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate is sourced from PubChem (CID 19742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).