2-hydroxy-3,7-dimethyltridecan-5-one

C15H30O2 — CID 86257451

IUPAC2-hydroxy-3,7-dimethyltridecan-5-one
SMILESCCCCCCC(C)CC(=O)CC(C)C(C)O
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-12(2)10-15(17)11-13(3)14(4)16/h12-14,16H,5-11H2,1-4H3
InChIKeyIKBKKMWRBWSRAH-UHFFFAOYSA-N
MW242.40 g/mol
LogP3.96
Rot. Bonds10

About 2-hydroxy-3,7-dimethyltridecan-5-one

2-hydroxy-3,7-dimethyltridecan-5-one (PubChem CID 86257451) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 2-hydroxy-3,7-dimethyltridecan-5-one.

Molecular Properties

Compound Name2-hydroxy-3,7-dimethyltridecan-5-one
PubChem CID86257451
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name2-hydroxy-3,7-dimethyltridecan-5-one
SMILESCCCCCCC(C)CC(=O)CC(C)C(C)O
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-12(2)10-15(17)11-13(3)14(4)16/h12-14,16H,5-11H2,1-4H3
InChIKeyIKBKKMWRBWSRAH-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 53.96
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 2-hydroxy-3,7-dimethyltridecan-5-one?
The IUPAC name of 2-hydroxy-3,7-dimethyltridecan-5-one (CID 86257451) is 2-hydroxy-3,7-dimethyltridecan-5-one.
What is the SMILES notation for 2-hydroxy-3,7-dimethyltridecan-5-one?
The canonical SMILES for 2-hydroxy-3,7-dimethyltridecan-5-one is CCCCCCC(C)CC(=O)CC(C)C(C)O.
What is the InChIKey of 2-hydroxy-3,7-dimethyltridecan-5-one?
The InChIKey is IKBKKMWRBWSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-6-7-8-9-12(2)10-15(17)11-13(3)14(4)16/h12-14,16H,5-11H2,1-4H3.
What are the key properties of 2-hydroxy-3,7-dimethyltridecan-5-one?
2-hydroxy-3,7-dimethyltridecan-5-one has a molecular weight of 242.40 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,7-dimethyltridecan-5-one is sourced from PubChem (CID 86257451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).