methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate

C32H32O9 — CID 144750274

IUPACmethyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC)cc4)c(C(=O)OC)c3)cc2)CC1
InChIInChI=1S/C32H32O9/c1-4-20-5-7-21(8-6-20)29(33)39-25-15-11-22(12-16-25)30(34)40-26-17-18-28(27(19-26)32(36)38-3)41-31(35)23-9-13-24(37-2)14-10-23/h9-21H,4-8H2,1-3H3
InChIKeyXFLIHTRGWWXWQV-UHFFFAOYSA-N
MW560.60 g/mol
LogP6.04
Rot. Bonds9

About methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate

methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate (PubChem CID 144750274) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
PubChem CID144750274
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Namemethyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC)cc4)c(C(=O)OC)c3)cc2)CC1
InChIInChI=1S/C32H32O9/c1-4-20-5-7-21(8-6-20)29(33)39-25-15-11-22(12-16-25)30(34)40-26-17-18-28(27(19-26)32(36)38-3)41-31(35)23-9-13-24(37-2)14-10-23/h9-21H,4-8H2,1-3H3
InChIKeyXFLIHTRGWWXWQV-UHFFFAOYSA-N
XLogP6.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate?
The IUPAC name of methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate (CID 144750274) is methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate.
What is the SMILES notation for methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate?
The canonical SMILES for methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate is CCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC)cc4)c(C(=O)OC)c3)cc2)CC1.
What is the InChIKey of methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate?
The InChIKey is XFLIHTRGWWXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O9/c1-4-20-5-7-21(8-6-20)29(33)39-25-15-11-22(12-16-25)30(34)40-26-17-18-28(27(19-26)32(36)38-3)41-31(35)23-9-13-24(37-2)14-10-23/h9-21H,4-8H2,1-3H3.
What are the key properties of methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate?
methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate has a molecular weight of 560.60 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate is sourced from PubChem (CID 144750274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).