4-(1-fluorobutyl)-5,5-dimethyloxan-2-one

C11H19FO2 — CID 123954787

IUPAC4-(1-fluorobutyl)-5,5-dimethyloxan-2-one
SMILESCCCC(F)C1CC(=O)OCC1(C)C
InChIInChI=1S/C11H19FO2/c1-4-5-9(12)8-6-10(13)14-7-11(8,2)3/h8-9H,4-7H2,1-3H3
InChIKeySNQZUDRPXNTWNU-UHFFFAOYSA-N
MW202.27 g/mol
LogP2.71
Rot. Bonds3

About 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one

4-(1-fluorobutyl)-5,5-dimethyloxan-2-one (PubChem CID 123954787) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one.

Molecular Properties

Compound Name4-(1-fluorobutyl)-5,5-dimethyloxan-2-one
PubChem CID123954787
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Name4-(1-fluorobutyl)-5,5-dimethyloxan-2-one
SMILESCCCC(F)C1CC(=O)OCC1(C)C
InChIInChI=1S/C11H19FO2/c1-4-5-9(12)8-6-10(13)14-7-11(8,2)3/h8-9H,4-7H2,1-3H3
InChIKeySNQZUDRPXNTWNU-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one?
The IUPAC name of 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one (CID 123954787) is 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one.
What is the SMILES notation for 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one?
The canonical SMILES for 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one is CCCC(F)C1CC(=O)OCC1(C)C.
What is the InChIKey of 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one?
The InChIKey is SNQZUDRPXNTWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-4-5-9(12)8-6-10(13)14-7-11(8,2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one?
4-(1-fluorobutyl)-5,5-dimethyloxan-2-one has a molecular weight of 202.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluorobutyl)-5,5-dimethyloxan-2-one is sourced from PubChem (CID 123954787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).