4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one

C11H17FO — CID 122647526

IUPAC4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C[C@@H](F)CC(C)C1
InChIInChI=1S/C11H17FO/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h7-8,11H,3-6H2,1-2H3/t8?,11-/m0/s1
InChIKeyHXDWHEQPAJOKTJ-LYNSQETBSA-N
MW184.25 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one

4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one (PubChem CID 122647526) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one
PubChem CID122647526
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C[C@@H](F)CC(C)C1
InChIInChI=1S/C11H17FO/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h7-8,11H,3-6H2,1-2H3/t8?,11-/m0/s1
InChIKeyHXDWHEQPAJOKTJ-LYNSQETBSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one?
The IUPAC name of 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one (CID 122647526) is 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one.
What is the SMILES notation for 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one?
The canonical SMILES for 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one is CC(=O)CCC1=C[C@@H](F)CC(C)C1.
What is the InChIKey of 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one?
The InChIKey is HXDWHEQPAJOKTJ-LYNSQETBSA-N. The full InChI is InChI=1S/C11H17FO/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h7-8,11H,3-6H2,1-2H3/t8?,11-/m0/s1.
What are the key properties of 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one?
4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one has a molecular weight of 184.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one is sourced from PubChem (CID 122647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).