8-hydroxy-8-methyltridecan-2-one

C14H28O2 — CID 56634923

IUPAC8-hydroxy-8-methyltridecan-2-one
SMILESCCCCCC(C)(O)CCCCCC(C)=O
InChIInChI=1S/C14H28O2/c1-4-5-8-11-14(3,16)12-9-6-7-10-13(2)15/h16H,4-12H2,1-3H3
InChIKeyUFJUPTMMEMXWRX-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.86
Rot. Bonds10

About 8-hydroxy-8-methyltridecan-2-one

8-hydroxy-8-methyltridecan-2-one (PubChem CID 56634923) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 8-hydroxy-8-methyltridecan-2-one.

Molecular Properties

Compound Name8-hydroxy-8-methyltridecan-2-one
PubChem CID56634923
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name8-hydroxy-8-methyltridecan-2-one
SMILESCCCCCC(C)(O)CCCCCC(C)=O
InChIInChI=1S/C14H28O2/c1-4-5-8-11-14(3,16)12-9-6-7-10-13(2)15/h16H,4-12H2,1-3H3
InChIKeyUFJUPTMMEMXWRX-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-hydroxy-8-methyltridecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-methyltridecan-2-one?
The IUPAC name of 8-hydroxy-8-methyltridecan-2-one (CID 56634923) is 8-hydroxy-8-methyltridecan-2-one.
What is the SMILES notation for 8-hydroxy-8-methyltridecan-2-one?
The canonical SMILES for 8-hydroxy-8-methyltridecan-2-one is CCCCCC(C)(O)CCCCCC(C)=O.
What is the InChIKey of 8-hydroxy-8-methyltridecan-2-one?
The InChIKey is UFJUPTMMEMXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-8-11-14(3,16)12-9-6-7-10-13(2)15/h16H,4-12H2,1-3H3.
What are the key properties of 8-hydroxy-8-methyltridecan-2-one?
8-hydroxy-8-methyltridecan-2-one has a molecular weight of 228.38 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methyltridecan-2-one is sourced from PubChem (CID 56634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).