Hexanoic acid; 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol; pentanoic acid

HCID 110262

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Basic information

CAS: 68441-94-1
Standard SMILES: CCCCC(=O)O.CCCCCC(=O)O.COCC(CO)(CO)CO
InChIKey: VZTZVAXBYIKIOD-UHFFFAOYSA-N
Molecular formula: C17H36O8
Average molar mass: 368.5 g/mol
Monoisotopic mass: 368.2410181

Names & identifiers

Preferred name: Hexanoic acid; 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol; pentanoic acid
IUPAC: hexanoic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;pentanoic acid

Names & synonyms

hexanoic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;pentanoic acidhexanoic acid; 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol; pentanoic acidNS00120111

Database identifiers

CAS: 68441-94-1
PubChem CID: 110262

Properties

Computed structural properties

Topological polar surface area: 145 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 12
Heavy atoms: 25
Formal charge: 0
Complexity: 200

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