Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate

HCID 219310

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Basic information

CAS: 1902-03-0
Standard SMILES: CCOC(=O)C(C(=O)CC(C)C)C(C)C
InChIKey: OTGHQCUPQMXJRO-UHFFFAOYSA-N
Molecular formula: C12H22O3
Average molar mass: 214.3 g/mol
Monoisotopic mass: 214.15689456

Names & identifiers

Preferred name: Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate
IUPAC: ethyl 5-methyl-3-oxo-2-propan-2-ylhexanoate

Names & synonyms

1902-03-0RefChem:1084983Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoateethyl 5-methyl-3-oxo-2-(propan-2-yl)hexanoateNSC 422NSC422SCHEMBL2315611DTXSID30277026NSC-422AKOS010951708DS-0173242-ISOPROPYL-5-METHYL-3-OXOHEXANOIC ACID, ETHYL ESTER

Database identifiers

CAS: 1902-03-0
PubChem CID: 219310
DTXSID: DTXSID30277026
Nikkaji: J1.616.393G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 219

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