4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one

C9H12F2O3 — CID 118482948

IUPAC4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1(F)F
InChIInChI=1S/C9H12F2O3/c1-5(2)8(12)6(3)14-7-4-13-9(7,10)11/h6-7H,1,4H2,2-3H3
InChIKeyCKZFQAYLKKITNV-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.53
Rot. Bonds4

About 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one

4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one (PubChem CID 118482948) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
PubChem CID118482948
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1(F)F
InChIInChI=1S/C9H12F2O3/c1-5(2)8(12)6(3)14-7-4-13-9(7,10)11/h6-7H,1,4H2,2-3H3
InChIKeyCKZFQAYLKKITNV-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The IUPAC name of 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one (CID 118482948) is 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The canonical SMILES for 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one is C=C(C)C(=O)C(C)OC1COC1(F)F.
What is the InChIKey of 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The InChIKey is CKZFQAYLKKITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-5(2)8(12)6(3)14-7-4-13-9(7,10)11/h6-7H,1,4H2,2-3H3.
What are the key properties of 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one has a molecular weight of 206.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 118482948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).