2-(fluoromethoxy)buta-1,3-dien-1-one

C5H5FO2 — CID 90973971

IUPAC2-(fluoromethoxy)buta-1,3-dien-1-one
SMILESC=CC(=C=O)OCF
InChIInChI=1S/C5H5FO2/c1-2-5(3-7)8-4-6/h2H,1,4H2
InChIKeyYKMAVUWPLJMUEC-UHFFFAOYSA-N
MW116.09 g/mol
LogP0.83
Rot. Bonds3

About 2-(fluoromethoxy)buta-1,3-dien-1-one

2-(fluoromethoxy)buta-1,3-dien-1-one (PubChem CID 90973971) has the molecular formula C5H5FO2 and a molecular weight of 116.09 g/mol. Its IUPAC name is 2-(fluoromethoxy)buta-1,3-dien-1-one.

Molecular Properties

Compound Name2-(fluoromethoxy)buta-1,3-dien-1-one
PubChem CID90973971
Molecular FormulaC5H5FO2
Molecular Weight116.09 g/mol
Exact Mass116.03
IUPAC Name2-(fluoromethoxy)buta-1,3-dien-1-one
SMILESC=CC(=C=O)OCF
InChIInChI=1S/C5H5FO2/c1-2-5(3-7)8-4-6/h2H,1,4H2
InChIKeyYKMAVUWPLJMUEC-UHFFFAOYSA-N
XLogP0.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.09
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(fluoromethoxy)buta-1,3-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoroethyl prop-2-enoate;fluoromethyl prop-2-enoate
CID 160659277
bis(prop-2-enyl) carbonate;isocyanic acid
CID 88769513
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
3-(ethenoxyamino)-4-oxobut-3-enoic acid
CID 87336960
(3E)-3-fluoro-2-(fluoromethoxy)hexa-1,3,5-triene
CID 143908605
prop-2-enamide;ruthenium
CID 90254548
4-prop-2-enoyloxybut-2-ynyl prop-2-enoate
CID 11030671
hexa-1,3,4-trien-3-yl acetate
CID 174380602
bis(prop-2-enyl) carbonate;ethene
CID 87465968
2-(oxomethylidene)but-3-enal
CID 173190993
14-fluorotetradecyl prop-2-enoate
CID 142675259
11-fluoroundecyl prop-2-enoate
CID 88673047

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethoxy)buta-1,3-dien-1-one?
The IUPAC name of 2-(fluoromethoxy)buta-1,3-dien-1-one (CID 90973971) is 2-(fluoromethoxy)buta-1,3-dien-1-one.
What is the SMILES notation for 2-(fluoromethoxy)buta-1,3-dien-1-one?
The canonical SMILES for 2-(fluoromethoxy)buta-1,3-dien-1-one is C=CC(=C=O)OCF.
What is the InChIKey of 2-(fluoromethoxy)buta-1,3-dien-1-one?
The InChIKey is YKMAVUWPLJMUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO2/c1-2-5(3-7)8-4-6/h2H,1,4H2.
What are the key properties of 2-(fluoromethoxy)buta-1,3-dien-1-one?
2-(fluoromethoxy)buta-1,3-dien-1-one has a molecular weight of 116.09 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethoxy)buta-1,3-dien-1-one is sourced from PubChem (CID 90973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).