2-(5,5-dimethylhexyl)cyclopentan-1-one

C13H24O — CID 90715484

IUPAC2-(5,5-dimethylhexyl)cyclopentan-1-one
SMILESCC(C)(C)CCCCC1CCCC1=O
InChIInChI=1S/C13H24O/c1-13(2,3)10-5-4-7-11-8-6-9-12(11)14/h11H,4-10H2,1-3H3
InChIKeyALPFWXLOQIBIIV-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.96
Rot. Bonds4

About 2-(5,5-dimethylhexyl)cyclopentan-1-one

2-(5,5-dimethylhexyl)cyclopentan-1-one (PubChem CID 90715484) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)cyclopentan-1-one
PubChem CID90715484
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2-(5,5-dimethylhexyl)cyclopentan-1-one
SMILESCC(C)(C)CCCCC1CCCC1=O
InChIInChI=1S/C13H24O/c1-13(2,3)10-5-4-7-11-8-6-9-12(11)14/h11H,4-10H2,1-3H3
InChIKeyALPFWXLOQIBIIV-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5,5-dimethylhexyl)cyclopentan-1-one?
The IUPAC name of 2-(5,5-dimethylhexyl)cyclopentan-1-one (CID 90715484) is 2-(5,5-dimethylhexyl)cyclopentan-1-one.
What is the SMILES notation for 2-(5,5-dimethylhexyl)cyclopentan-1-one?
The canonical SMILES for 2-(5,5-dimethylhexyl)cyclopentan-1-one is CC(C)(C)CCCCC1CCCC1=O.
What is the InChIKey of 2-(5,5-dimethylhexyl)cyclopentan-1-one?
The InChIKey is ALPFWXLOQIBIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-13(2,3)10-5-4-7-11-8-6-9-12(11)14/h11H,4-10H2,1-3H3.
What are the key properties of 2-(5,5-dimethylhexyl)cyclopentan-1-one?
2-(5,5-dimethylhexyl)cyclopentan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)cyclopentan-1-one is sourced from PubChem (CID 90715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).