3-Ethyl-2-propan-2-ylheptanoic acid (3-phenoxyphenyl)methyl ester

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Basic information

CAS: 112474-08-5
Standard SMILES: CCCCC(CC)C(C(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C
InChIKey: KKCRGEHAFHBWCJ-UHFFFAOYSA-N
Molecular formula: C25H34O3
Average molar mass: 382.5 g/mol
Monoisotopic mass: 382.25079494

Names & identifiers

Preferred name: 3-Ethyl-2-propan-2-ylheptanoic acid (3-phenoxyphenyl)methyl ester
IUPAC: (3-phenoxyphenyl)methyl 3-ethyl-2-propan-2-ylheptanoate

Names & synonyms

112474-08-53-Ethyl-2-propan-2-ylheptanoic acid (3-phenoxyphenyl)methyl esterDTXSID40920793Heptanoic acid, 3-ethyl-2-(1-methylethyl)-, (3- phenoxyphenyl)methyl ester(3-Phenoxyphenyl)methyl 3-ethyl-2-(propan-2-yl)heptanoate

Database identifiers

CAS: 112474-08-5
PubChem CID: 183501
DTXSID: DTXSID40920793

Properties

Computed structural properties

XLogP: 7.9
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 12
Heavy atoms: 28
Formal charge: 0
Complexity: 428

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