1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one

C10H18O4 — CID 91340131

IUPAC1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one
SMILESO=C(CCCCCO)C(=CCO)CO
InChIInChI=1S/C10H18O4/c11-6-3-1-2-4-10(14)9(8-13)5-7-12/h5,11-13H,1-4,6-8H2
InChIKeyIWFHVLMWHSYNBS-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.02
Rot. Bonds8

About 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one

1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one (PubChem CID 91340131) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one.

Molecular Properties

Compound Name1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one
PubChem CID91340131
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one
SMILESO=C(CCCCCO)C(=CCO)CO
InChIInChI=1S/C10H18O4/c11-6-3-1-2-4-10(14)9(8-13)5-7-12/h5,11-13H,1-4,6-8H2
InChIKeyIWFHVLMWHSYNBS-UHFFFAOYSA-N
XLogP0.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one?
The IUPAC name of 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one (CID 91340131) is 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one.
What is the SMILES notation for 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one?
The canonical SMILES for 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one is O=C(CCCCCO)C(=CCO)CO.
What is the InChIKey of 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one?
The InChIKey is IWFHVLMWHSYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c11-6-3-1-2-4-10(14)9(8-13)5-7-12/h5,11-13H,1-4,6-8H2.
What are the key properties of 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one?
1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one has a molecular weight of 202.25 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one is sourced from PubChem (CID 91340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).