3-(difluoromethylidene)-4,4-dimethyloxolan-2-one

C7H8F2O2 — CID 12701201

IUPAC3-(difluoromethylidene)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1=C(F)F
InChIInChI=1S/C7H8F2O2/c1-7(2)3-11-6(10)4(7)5(8)9/h3H2,1-2H3
InChIKeyYGHJCKULNINSFK-UHFFFAOYSA-N
MW162.13 g/mol
LogP1.72
Rot. Bonds

About 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one

3-(difluoromethylidene)-4,4-dimethyloxolan-2-one (PubChem CID 12701201) has the molecular formula C7H8F2O2 and a molecular weight of 162.13 g/mol. Its IUPAC name is 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-(difluoromethylidene)-4,4-dimethyloxolan-2-one
PubChem CID12701201
Molecular FormulaC7H8F2O2
Molecular Weight162.13 g/mol
Exact Mass162.05
IUPAC Name3-(difluoromethylidene)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1=C(F)F
InChIInChI=1S/C7H8F2O2/c1-7(2)3-11-6(10)4(7)5(8)9/h3H2,1-2H3
InChIKeyYGHJCKULNINSFK-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one (CID 12701201) is 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one is CC1(C)COC(=O)C1=C(F)F.
What is the InChIKey of 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one?
The InChIKey is YGHJCKULNINSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2/c1-7(2)3-11-6(10)4(7)5(8)9/h3H2,1-2H3.
What are the key properties of 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one?
3-(difluoromethylidene)-4,4-dimethyloxolan-2-one has a molecular weight of 162.13 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 12701201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).