3-hydroxy-2-methyl-7-phenylheptanoic acid

HCID 178460525

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C(=O)O)C(O)CCCCc1ccccc1
InChIKey: WIRFUWCDKFUNCW-UHFFFAOYSA-N
Molecular formula: C14H20O3
Average molar mass: 236.31 g/mol
Monoisotopic mass: 236.1412445

Names & identifiers

IUPAC: 3-hydroxy-2-methyl-7-phenylheptanoic acid

Database identifiers

PubChem CID: 18790146

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 222

Related reactions

3 records

New reaction record

HRID 193225 reaction equation

HRID 193225As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 311330 reaction equation

HRID 311330As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 693048 reaction equation

HRID 693048As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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