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

C13H26O4 — CID 19896405

IUPAC1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one
SMILESCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-12(16)13(17,10-14)11-15/h14-15,17H,2-11H2,1H3
InChIKeyVJWXKKBAEQSRLE-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.41
Rot. Bonds11

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

1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one (PubChem CID 19896405) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one
PubChem CID19896405
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one
SMILESCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-12(16)13(17,10-14)11-15/h14-15,17H,2-11H2,1H3
InChIKeyVJWXKKBAEQSRLE-UHFFFAOYSA-N
XLogP1.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.41
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)dodecan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one (CID 19896405) is 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one is CCCCCCCCCC(=O)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one?
The InChIKey is VJWXKKBAEQSRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-12(16)13(17,10-14)11-15/h14-15,17H,2-11H2,1H3.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)dodecan-3-one has a molecular weight of 246.35 g/mol, XLogP of 1.41, 11 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)dodecan-3-one is sourced from PubChem (CID 19896405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).