1,2-dihydroxy-2-(hydroxymethyl)decan-3-one

C11H22O4 — CID 19876723

IUPAC1,2-dihydroxy-2-(hydroxymethyl)decan-3-one
SMILESCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-10(14)11(15,8-12)9-13/h12-13,15H,2-9H2,1H3
InChIKeyGFVNXOHGISDBOY-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.63
Rot. Bonds9

About 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one

1,2-dihydroxy-2-(hydroxymethyl)decan-3-one (PubChem CID 19876723) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)decan-3-one
PubChem CID19876723
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)decan-3-one
SMILESCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-10(14)11(15,8-12)9-13/h12-13,15H,2-9H2,1H3
InChIKeyGFVNXOHGISDBOY-UHFFFAOYSA-N
XLogP0.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one (CID 19876723) is 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one is CCCCCCCC(=O)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one?
The InChIKey is GFVNXOHGISDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-2-3-4-5-6-7-10(14)11(15,8-12)9-13/h12-13,15H,2-9H2,1H3.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)decan-3-one has a molecular weight of 218.29 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-(hydroxymethyl)decan-3-one is sourced from PubChem (CID 19876723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).