3-hydroxy-2,2-dimethyltridecan-4-one

C15H30O2 — CID 57394972

IUPAC3-hydroxy-2,2-dimethyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13(16)14(17)15(2,3)4/h14,17H,5-12H2,1-4H3
InChIKeyXUAJLEJTSNERCO-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.10
Rot. Bonds9

About 3-hydroxy-2,2-dimethyltridecan-4-one

3-hydroxy-2,2-dimethyltridecan-4-one (PubChem CID 57394972) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyltridecan-4-one.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyltridecan-4-one
PubChem CID57394972
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3-hydroxy-2,2-dimethyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13(16)14(17)15(2,3)4/h14,17H,5-12H2,1-4H3
InChIKeyXUAJLEJTSNERCO-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.10
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-hydroxy-2,2-dimethyltridecan-4-one?
The IUPAC name of 3-hydroxy-2,2-dimethyltridecan-4-one (CID 57394972) is 3-hydroxy-2,2-dimethyltridecan-4-one.
What is the SMILES notation for 3-hydroxy-2,2-dimethyltridecan-4-one?
The canonical SMILES for 3-hydroxy-2,2-dimethyltridecan-4-one is CCCCCCCCCC(=O)C(O)C(C)(C)C.
What is the InChIKey of 3-hydroxy-2,2-dimethyltridecan-4-one?
The InChIKey is XUAJLEJTSNERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13(16)14(17)15(2,3)4/h14,17H,5-12H2,1-4H3.
What are the key properties of 3-hydroxy-2,2-dimethyltridecan-4-one?
3-hydroxy-2,2-dimethyltridecan-4-one has a molecular weight of 242.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyltridecan-4-one is sourced from PubChem (CID 57394972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).