2-hexyl-3-methylcyclopent-2-en-1-one

C12H20O — CID 11137732

IUPAC2-hexyl-3-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=C(C)CCC1=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3
InChIKeyJAPZZAUIIPKQJW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.64
Rot. Bonds5

About 2-hexyl-3-methylcyclopent-2-en-1-one

2-hexyl-3-methylcyclopent-2-en-1-one (PubChem CID 11137732) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-hexyl-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-hexyl-3-methylcyclopent-2-en-1-one
PubChem CID11137732
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-hexyl-3-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=C(C)CCC1=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3
InChIKeyJAPZZAUIIPKQJW-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.64
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-hexyl-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-hexyl-3-methylcyclopent-2-en-1-one (CID 11137732) is 2-hexyl-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-hexyl-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-hexyl-3-methylcyclopent-2-en-1-one is CCCCCCC1=C(C)CCC1=O.
What is the InChIKey of 2-hexyl-3-methylcyclopent-2-en-1-one?
The InChIKey is JAPZZAUIIPKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3.
What are the key properties of 2-hexyl-3-methylcyclopent-2-en-1-one?
2-hexyl-3-methylcyclopent-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11137732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).