[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate

C32H42O6 — CID 175697703

IUPAC[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate
SMILESCc1ccc(C(=O)C(=O)OCC(C(C)C)C(COC(=O)C(=O)c2ccc(C)c(C)c2C)C(C)C)c(C)c1C
InChIInChI=1S/C32H42O6/c1-17(2)27(15-37-31(35)29(33)25-13-11-19(5)21(7)23(25)9)28(18(3)4)16-38-32(36)30(34)26-14-12-20(6)22(8)24(26)10/h11-14,17-18,27-28H,15-16H2,1-10H3
InChIKeyJYLHPBNXLZXCOH-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.23
Rot. Bonds11

About [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate

[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate (PubChem CID 175697703) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate.

Molecular Properties

Compound Name[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate
PubChem CID175697703
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate
SMILESCc1ccc(C(=O)C(=O)OCC(C(C)C)C(COC(=O)C(=O)c2ccc(C)c(C)c2C)C(C)C)c(C)c1C
InChIInChI=1S/C32H42O6/c1-17(2)27(15-37-31(35)29(33)25-13-11-19(5)21(7)23(25)9)28(18(3)4)16-38-32(36)30(34)26-14-12-20(6)22(8)24(26)10/h11-14,17-18,27-28H,15-16H2,1-10H3
InChIKeyJYLHPBNXLZXCOH-UHFFFAOYSA-N
XLogP6.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
2,3,4-trimethylbenzamide;hydrochloride
CID 67157686
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
CID 117442405
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
methyl 2-(2,3,4-trimethylbenzoyl)butanoate
CID 116923635
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The IUPAC name of [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate (CID 175697703) is [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate.
What is the SMILES notation for [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The canonical SMILES for [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate is Cc1ccc(C(=O)C(=O)OCC(C(C)C)C(COC(=O)C(=O)c2ccc(C)c(C)c2C)C(C)C)c(C)c1C.
What is the InChIKey of [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The InChIKey is JYLHPBNXLZXCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-17(2)27(15-37-31(35)29(33)25-13-11-19(5)21(7)23(25)9)28(18(3)4)16-38-32(36)30(34)26-14-12-20(6)22(8)24(26)10/h11-14,17-18,27-28H,15-16H2,1-10H3.
What are the key properties of [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate has a molecular weight of 522.68 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate is sourced from PubChem (CID 175697703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).