[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate

C37H52O4 — CID 66620113

IUPAC[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
SMILESCC1CCC(C(C)C)C(C(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C37H52O4/c1-25(2)31-19-17-27(5)21-33(31)37(23-40-35(38)29-13-9-7-10-14-29,24-41-36(39)30-15-11-8-12-16-30)34-22-28(6)18-20-32(34)26(3)4/h7-16,25-28,31-34H,17-24H2,1-6H3
InChIKeyQEGRNAZWQFOYGT-UHFFFAOYSA-N
MW560.82 g/mol
LogP9.10
Rot. Bonds10

About [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate

[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate (PubChem CID 66620113) has the molecular formula C37H52O4 and a molecular weight of 560.82 g/mol. Its IUPAC name is [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
PubChem CID66620113
Molecular FormulaC37H52O4
Molecular Weight560.82 g/mol
Exact Mass560.39
IUPAC Name[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
SMILESCC1CCC(C(C)C)C(C(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C37H52O4/c1-25(2)31-19-17-27(5)21-33(31)37(23-40-35(38)29-13-9-7-10-14-29,24-41-36(39)30-15-11-8-12-16-30)34-22-28(6)18-20-32(34)26(3)4/h7-16,25-28,31-34H,17-24H2,1-6H3
InChIKeyQEGRNAZWQFOYGT-UHFFFAOYSA-N
XLogP9.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate with MolForge

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 10259398
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
CID 69438928
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate?
The IUPAC name of [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate (CID 66620113) is [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate is CC1CCC(C(C)C)C(C(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate?
The InChIKey is QEGRNAZWQFOYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O4/c1-25(2)31-19-17-27(5)21-33(31)37(23-40-35(38)29-13-9-7-10-14-29,24-41-36(39)30-15-11-8-12-16-30)34-22-28(6)18-20-32(34)26(3)4/h7-16,25-28,31-34H,17-24H2,1-6H3.
What are the key properties of [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate?
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate has a molecular weight of 560.82 g/mol, XLogP of 9.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate is sourced from PubChem (CID 66620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).