2,2-Dimethyl-3-(3-methoxy-3-oxo-1-propenyl) cyclopropanecarboxylic acid

HCID 54557331

Notes Reactions

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Basic information

Standard SMILES: COC(=O)C=CC1C(C(=O)O)C1(C)C
InChIKey: ZOBYYMKJNISVSO-UHFFFAOYSA-N
Molecular formula: C10H14O4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.08920892

Names & identifiers

Preferred name: 2,2-Dimethyl-3-(3-methoxy-3-oxo-1-propenyl) cyclopropanecarboxylic acid
IUPAC: 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

Names & synonyms

SCHEMBL4789077ZOBYYMKJNISVSO-UHFFFAOYSA-N2,2-dimethyl-3-(3-methoxy-3-oxo-1-propenyl) cyclopropanecarboxylic acid2,2-dimethyl-3-(3-methoxy-3-oxo-1-propenyl)-cyclopropane-carboxylic acid

Database identifiers

PubChem CID: 54557331

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 290

Related reactions

9 records

New reaction record

HRID 189176As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 196098As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 198219As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 818553As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1204058As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1232779As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1762597As reactantuspto-grants-1989_05

HRID 1762604As reactantuspto-grants-1989_05

Compound notes

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