[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate

C31H30O6 — CID 11123917

IUPAC[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CC=C(C)C)c1OC=C(C)C
InChIInChI=1S/C31H30O6/c1-20(2)16-17-25-26(36-30(33)23-12-8-6-9-13-23)18-27(37-31(34)24-14-10-7-11-15-24)28(22(5)32)29(25)35-19-21(3)4/h6-16,18-19H,17H2,1-5H3
InChIKeySUDHESZVWNBYPU-UHFFFAOYSA-N
MW498.58 g/mol
LogP7.14
Rot. Bonds9

About [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate

[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate (PubChem CID 11123917) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate.

Molecular Properties

Compound Name[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate
PubChem CID11123917
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Name[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CC=C(C)C)c1OC=C(C)C
InChIInChI=1S/C31H30O6/c1-20(2)16-17-25-26(36-30(33)23-12-8-6-9-13-23)18-27(37-31(34)24-14-10-7-11-15-24)28(22(5)32)29(25)35-19-21(3)4/h6-16,18-19H,17H2,1-5H3
InChIKeySUDHESZVWNBYPU-UHFFFAOYSA-N
XLogP7.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate?
The IUPAC name of [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate (CID 11123917) is [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate.
What is the SMILES notation for [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate?
The canonical SMILES for [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate is CC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CC=C(C)C)c1OC=C(C)C.
What is the InChIKey of [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate?
The InChIKey is SUDHESZVWNBYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6/c1-20(2)16-17-25-26(36-30(33)23-12-8-6-9-13-23)18-27(37-31(34)24-14-10-7-11-15-24)28(22(5)32)29(25)35-19-21(3)4/h6-16,18-19H,17H2,1-5H3.
What are the key properties of [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate?
[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate has a molecular weight of 498.58 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate is sourced from PubChem (CID 11123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).