Hexanoic acid, 2-ethyl-, 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester

HCID 39046

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Basic information

CAS: 41905-80-0
Standard SMILES: CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
InChIKey: VPZWBKSYSNFFTK-UHFFFAOYSA-N
Molecular formula: C26H30O3
Average molar mass: 390.5 g/mol
Monoisotopic mass: 390.21949481

Names & identifiers

Preferred name: Hexanoic acid, 2-ethyl-, 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester
IUPAC: [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] 2-ethylhexanoate

Names & synonyms

41905-80-0HEXANOIC ACID, 2-ETHYL-, 1-OXO-2-(2,4,6-TRIMETHYLPHENYL)-1H-INDEN-3-YL ESTERRefChem:10866042-Ethylhexanoic acid 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] 2-ethylhexanoate2-mesityl-1-oxo-1H-inden-3-yl 2-ethylhexanoateUC 46789BRN 2306068DTXSID70962045AM-814/410910011-Oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl 2-ethylhexanoate

Database identifiers

CAS: 41905-80-0
PubChem CID: 39046
DTXSID: DTXSID70962045

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 622

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