5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one

C9H12F2O3 — CID 118482953

IUPAC5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1(F)F
InChIInChI=1S/C9H12F2O3/c1-6(2)7(12)3-4-13-8-5-14-9(8,10)11/h8H,1,3-5H2,2H3
InChIKeyHYCCMJRHIQVILG-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.53
Rot. Bonds5

About 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one

5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one (PubChem CID 118482953) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
PubChem CID118482953
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1(F)F
InChIInChI=1S/C9H12F2O3/c1-6(2)7(12)3-4-13-8-5-14-9(8,10)11/h8H,1,3-5H2,2H3
InChIKeyHYCCMJRHIQVILG-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The IUPAC name of 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one (CID 118482953) is 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The canonical SMILES for 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOC1COC1(F)F.
What is the InChIKey of 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The InChIKey is HYCCMJRHIQVILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-6(2)7(12)3-4-13-8-5-14-9(8,10)11/h8H,1,3-5H2,2H3.
What are the key properties of 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one?
5-(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, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 118482953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).