3-hexyl-5-methylcyclopent-2-en-1-one

C12H20O — CID 86173224

IUPAC3-hexyl-5-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=CC(=O)C(C)C1
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-8-10(2)12(13)9-11/h9-10H,3-8H2,1-2H3
InChIKeyDWFAFHMYCRUQMZ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds5

About 3-hexyl-5-methylcyclopent-2-en-1-one

3-hexyl-5-methylcyclopent-2-en-1-one (PubChem CID 86173224) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-hexyl-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-hexyl-5-methylcyclopent-2-en-1-one
PubChem CID86173224
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-hexyl-5-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=CC(=O)C(C)C1
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-8-10(2)12(13)9-11/h9-10H,3-8H2,1-2H3
InChIKeyDWFAFHMYCRUQMZ-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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 3-hexyl-5-methylcyclopent-2-en-1-one?
The IUPAC name of 3-hexyl-5-methylcyclopent-2-en-1-one (CID 86173224) is 3-hexyl-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-hexyl-5-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-hexyl-5-methylcyclopent-2-en-1-one is CCCCCCC1=CC(=O)C(C)C1.
What is the InChIKey of 3-hexyl-5-methylcyclopent-2-en-1-one?
The InChIKey is DWFAFHMYCRUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-6-7-11-8-10(2)12(13)9-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-hexyl-5-methylcyclopent-2-en-1-one?
3-hexyl-5-methylcyclopent-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 86173224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).