4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one

C11H17FO — CID 24821117

IUPAC4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(C)C(F)CC1=O
InChIInChI=1S/C11H17FO/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h10H,3-7H2,1-2H3
InChIKeyJCCHMTHAQRFVLU-UHFFFAOYSA-N
MW184.25 g/mol
LogP3.19
Rot. Bonds4

About 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one

4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one (PubChem CID 24821117) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one
PubChem CID24821117
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(C)C(F)CC1=O
InChIInChI=1S/C11H17FO/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h10H,3-7H2,1-2H3
InChIKeyJCCHMTHAQRFVLU-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.19
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 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The IUPAC name of 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one (CID 24821117) is 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one.
What is the SMILES notation for 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The canonical SMILES for 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one is CCCCCC1=C(C)C(F)CC1=O.
What is the InChIKey of 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
The InChIKey is JCCHMTHAQRFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h10H,3-7H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one?
4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one has a molecular weight of 184.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-2-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 24821117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).