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

C17H34O4 — CID 19389512

IUPAC1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)17(21,14-18)15-19/h18-19,21H,2-15H2,1H3
InChIKeyORMFXVLKUJZSRE-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.97
Rot. Bonds15

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

1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one (PubChem CID 19389512) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one
PubChem CID19389512
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)17(21,14-18)15-19/h18-19,21H,2-15H2,1H3
InChIKeyORMFXVLKUJZSRE-UHFFFAOYSA-N
XLogP2.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.97
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)hexadecan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one (CID 19389512) is 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one is CCCCCCCCCCCCCC(=O)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one?
The InChIKey is ORMFXVLKUJZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)17(21,14-18)15-19/h18-19,21H,2-15H2,1H3.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)hexadecan-3-one has a molecular weight of 302.46 g/mol, XLogP of 2.97, 15 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)hexadecan-3-one is sourced from PubChem (CID 19389512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).