[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate

C34H40O4 — CID 67433757

IUPAC[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
SMILESCC(C)(C)CC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(C2CCCCC2)c1
InChIInChI=1S/C34H40O4/c1-33(2,3)23-34(4,5)27-21-28(24-15-9-6-10-16-24)30(38-32(36)26-19-13-8-14-20-26)29(22-27)37-31(35)25-17-11-7-12-18-25/h7-8,11-14,17-22,24H,6,9-10,15-16,23H2,1-5H3
InChIKeyWSAOOVXBZTTYBN-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.89
Rot. Bonds7

About [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate

[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate (PubChem CID 67433757) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
PubChem CID67433757
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Name[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
SMILESCC(C)(C)CC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(C2CCCCC2)c1
InChIInChI=1S/C34H40O4/c1-33(2,3)23-34(4,5)27-21-28(24-15-9-6-10-16-24)30(38-32(36)26-19-13-8-14-20-26)29(22-27)37-31(35)25-17-11-7-12-18-25/h7-8,11-14,17-22,24H,6,9-10,15-16,23H2,1-5H3
InChIKeyWSAOOVXBZTTYBN-UHFFFAOYSA-N
XLogP8.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate (CID 67433757) is [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate is CC(C)(C)CC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(C2CCCCC2)c1.
What is the InChIKey of [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate?
The InChIKey is WSAOOVXBZTTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4/c1-33(2,3)23-34(4,5)27-21-28(24-15-9-6-10-16-24)30(38-32(36)26-19-13-8-14-20-26)29(22-27)37-31(35)25-17-11-7-12-18-25/h7-8,11-14,17-22,24H,6,9-10,15-16,23H2,1-5H3.
What are the key properties of [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate?
[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate has a molecular weight of 512.69 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate is sourced from PubChem (CID 67433757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).