(Z)-4-((2-Ethylhexyl)oxy)-4-oxobut-2-enoic acid

HCID 61801

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Basic information

CAS: 45173-95-3
Standard SMILES: CCCCC(CC)COC(=O)C=CC(=O)O
InChIKey: IQBLWPLYPNOTJC-UHFFFAOYSA-N
Molecular formula: C12H20O4
Average molar mass: 228.28 g/mol
Monoisotopic mass: 228.13615911

Names & identifiers

Preferred name: (Z)-4-((2-Ethylhexyl)oxy)-4-oxobut-2-enoic acid
IUPAC: 4-(2-ethylhexoxy)-4-oxobut-2-enoic acid

Names & synonyms

(Z)-4-((2-Ethylhexyl)oxy)-4-oxobut-2-enoic acidMaleic Acid Mono(2-ethylhexyl) Ester4-(2-ethylhexoxy)-4-oxobut-2-enoic acidSCHEMBL242751MFCD001515104-(2-ethylhexoxy)-4-oxo-but-2-enoic acidNS00019446NS00088705H599124-((2-Ethylhexyl)Oxy)-4-Oxobut-2-Enoic Acid

Database identifiers

CAS: 45173-95-3
PubChem CID: 61801

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 245

Related reactions

1 records

New reaction record

HRID 835735As productTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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