3,4-dibutyl-2-fluorocyclopent-2-en-1-one

C13H21FO — CID 11830762

IUPAC3,4-dibutyl-2-fluorocyclopent-2-en-1-one
SMILESCCCCC1=C(F)C(=O)CC1CCCC
InChIInChI=1S/C13H21FO/c1-3-5-7-10-9-12(15)13(14)11(10)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDLLNUFKWXXFIRV-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.18
Rot. Bonds6

About 3,4-dibutyl-2-fluorocyclopent-2-en-1-one

3,4-dibutyl-2-fluorocyclopent-2-en-1-one (PubChem CID 11830762) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 3,4-dibutyl-2-fluorocyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-dibutyl-2-fluorocyclopent-2-en-1-one
PubChem CID11830762
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name3,4-dibutyl-2-fluorocyclopent-2-en-1-one
SMILESCCCCC1=C(F)C(=O)CC1CCCC
InChIInChI=1S/C13H21FO/c1-3-5-7-10-9-12(15)13(14)11(10)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDLLNUFKWXXFIRV-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-fluorocyclopent-2-en-1-one?
The IUPAC name of 3,4-dibutyl-2-fluorocyclopent-2-en-1-one (CID 11830762) is 3,4-dibutyl-2-fluorocyclopent-2-en-1-one.
What is the SMILES notation for 3,4-dibutyl-2-fluorocyclopent-2-en-1-one?
The canonical SMILES for 3,4-dibutyl-2-fluorocyclopent-2-en-1-one is CCCCC1=C(F)C(=O)CC1CCCC.
What is the InChIKey of 3,4-dibutyl-2-fluorocyclopent-2-en-1-one?
The InChIKey is DLLNUFKWXXFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-3-5-7-10-9-12(15)13(14)11(10)8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 3,4-dibutyl-2-fluorocyclopent-2-en-1-one?
3,4-dibutyl-2-fluorocyclopent-2-en-1-one has a molecular weight of 212.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-fluorocyclopent-2-en-1-one is sourced from PubChem (CID 11830762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).