1,3-dihydroxyhex-5-en-2-one

C6H10O3 — CID 87106943

IUPAC1,3-dihydroxyhex-5-en-2-one
SMILESC=CCC(O)C(=O)CO
InChIInChI=1S/C6H10O3/c1-2-3-5(8)6(9)4-7/h2,5,7-8H,1,3-4H2
InChIKeyKMBOVSJZWAOKCR-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.52
Rot. Bonds4

About 1,3-dihydroxyhex-5-en-2-one

1,3-dihydroxyhex-5-en-2-one (PubChem CID 87106943) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 1,3-dihydroxyhex-5-en-2-one.

Molecular Properties

Compound Name1,3-dihydroxyhex-5-en-2-one
PubChem CID87106943
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name1,3-dihydroxyhex-5-en-2-one
SMILESC=CCC(O)C(=O)CO
InChIInChI=1S/C6H10O3/c1-2-3-5(8)6(9)4-7/h2,5,7-8H,1,3-4H2
InChIKeyKMBOVSJZWAOKCR-UHFFFAOYSA-N
XLogP-0.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 57220467
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CID 58489243
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CID 87106942
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CID 87402186
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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxyhex-5-en-2-one?
The IUPAC name of 1,3-dihydroxyhex-5-en-2-one (CID 87106943) is 1,3-dihydroxyhex-5-en-2-one.
What is the SMILES notation for 1,3-dihydroxyhex-5-en-2-one?
The canonical SMILES for 1,3-dihydroxyhex-5-en-2-one is C=CCC(O)C(=O)CO.
What is the InChIKey of 1,3-dihydroxyhex-5-en-2-one?
The InChIKey is KMBOVSJZWAOKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-3-5(8)6(9)4-7/h2,5,7-8H,1,3-4H2.
What are the key properties of 1,3-dihydroxyhex-5-en-2-one?
1,3-dihydroxyhex-5-en-2-one has a molecular weight of 130.14 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxyhex-5-en-2-one is sourced from PubChem (CID 87106943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).