3-hydroxytridecan-4-one

C13H26O2 — CID 53262910

IUPAC3-hydroxytridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)CC
InChIInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3
InChIKeyOWRHIIOUJRCXDH-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.47
Rot. Bonds10

About 3-hydroxytridecan-4-one

3-hydroxytridecan-4-one (PubChem CID 53262910) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-hydroxytridecan-4-one.

Molecular Properties

Compound Name3-hydroxytridecan-4-one
PubChem CID53262910
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-hydroxytridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)CC
InChIInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3
InChIKeyOWRHIIOUJRCXDH-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-hydroxytridecan-4-one?
The IUPAC name of 3-hydroxytridecan-4-one (CID 53262910) is 3-hydroxytridecan-4-one.
What is the SMILES notation for 3-hydroxytridecan-4-one?
The canonical SMILES for 3-hydroxytridecan-4-one is CCCCCCCCCC(=O)C(O)CC.
What is the InChIKey of 3-hydroxytridecan-4-one?
The InChIKey is OWRHIIOUJRCXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3.
What are the key properties of 3-hydroxytridecan-4-one?
3-hydroxytridecan-4-one has a molecular weight of 214.35 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxytridecan-4-one is sourced from PubChem (CID 53262910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).