4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one

C11H16F2O — CID 24821191

IUPAC4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(C)C(F)(F)CC1=O
InChIInChI=1S/C11H16F2O/c1-3-4-5-6-9-8(2)11(12,13)7-10(9)14/h3-7H2,1-2H3
InChIKeyVQBSMSSRGNZTGF-UHFFFAOYSA-N
MW202.24 g/mol
LogP3.49
Rot. Bonds4

About 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one

4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one (PubChem CID 24821191) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one
PubChem CID24821191
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(C)C(F)(F)CC1=O
InChIInChI=1S/C11H16F2O/c1-3-4-5-6-9-8(2)11(12,13)7-10(9)14/h3-7H2,1-2H3
InChIKeyVQBSMSSRGNZTGF-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
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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Related Compounds

Dihydrojasmone
CID 62378
2,3,4,5,6,7,8,9,10,11,12,13-Dodecahydro-1H-cyclopentacyclododecen-1-one
CID 11031398
2-Butyl-3-methylcyclopent-2-en-1-one
CID 346254
Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)-
CID 137847
2-Butyl-3-fluoro-5-methylidenecyclopent-2-en-1-one
CID 10329703
5-(Trifluoromethyl)-2-ethyl-3-propyl-2-cyclopentene-1-one
CID 10878670
2-Cyclopenten-1-one, 2-methyl-3-pentyl-
CID 79817
2-Hexyl-3-methyl-2-cyclopenten-1-one
CID 11137732
3,4-Dibutyl-2-fluorocyclopent-2-en-1-one
CID 11830762
4-Fluoro-3-methyl-2-pentyl-cyclopent-2-enone
CID 24821117
3-Fluoromethyl-2-pentyl-cyclopent-2-enone
CID 24821190
3-Ethyl-2-methylcyclopent-2-enone
CID 13119715

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The IUPAC name of 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one (CID 24821191) is 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one.
What is the SMILES notation for 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The canonical SMILES for 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one is CCCCCC1=C(C)C(F)(F)CC1=O.
What is the InChIKey of 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The InChIKey is VQBSMSSRGNZTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O/c1-3-4-5-6-9-8(2)11(12,13)7-10(9)14/h3-7H2,1-2H3.
What are the key properties of 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one has a molecular weight of 202.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-2-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 24821191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).