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

C25H50O4 — CID 19896407

IUPAC1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(29,22-26)23-27/h26-27,29H,2-23H2,1H3
InChIKeyVDUIFGQTMVINBA-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.09
Rot. Bonds23

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

1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one (PubChem CID 19896407) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one
PubChem CID19896407
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(29,22-26)23-27/h26-27,29H,2-23H2,1H3
InChIKeyVDUIFGQTMVINBA-UHFFFAOYSA-N
XLogP6.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.09
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)tetracosan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one (CID 19896407) is 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one is CCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one?
The InChIKey is VDUIFGQTMVINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)25(29,22-26)23-27/h26-27,29H,2-23H2,1H3.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)tetracosan-3-one has a molecular weight of 414.67 g/mol, XLogP of 6.09, 23 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)tetracosan-3-one is sourced from PubChem (CID 19896407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).