ethyl 2-(2,2-difluoroacetyl)pent-2-enoate

C9H12F2O3 — CID 91525911

IUPACethyl 2-(2,2-difluoroacetyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H12F2O3/c1-3-5-6(7(12)8(10)11)9(13)14-4-2/h5,8H,3-4H2,1-2H3
InChIKeyFNHGBPBEAWKRLZ-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-(2,2-difluoroacetyl)pent-2-enoate

ethyl 2-(2,2-difluoroacetyl)pent-2-enoate (PubChem CID 91525911) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroacetyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroacetyl)pent-2-enoate
PubChem CID91525911
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nameethyl 2-(2,2-difluoroacetyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H12F2O3/c1-3-5-6(7(12)8(10)11)9(13)14-4-2/h5,8H,3-4H2,1-2H3
InChIKeyFNHGBPBEAWKRLZ-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-(2,2-difluoroacetyl)pent-2-enoate 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

ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
diethyl 2-(3-oxopropylidene)propanedioate
CID 24973386
diethyl 2-(2-ethoxyethylidene)propanedioate
CID 54239244
2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate
CID 159337789
2-O-[(E)-4,4-difluorobut-2-enyl] 1-O-ethyl oxalate
CID 155640780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoroacetyl)pent-2-enoate?
The IUPAC name of ethyl 2-(2,2-difluoroacetyl)pent-2-enoate (CID 91525911) is ethyl 2-(2,2-difluoroacetyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(2,2-difluoroacetyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(2,2-difluoroacetyl)pent-2-enoate is CCC=C(C(=O)OCC)C(=O)C(F)F.
What is the InChIKey of ethyl 2-(2,2-difluoroacetyl)pent-2-enoate?
The InChIKey is FNHGBPBEAWKRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-3-5-6(7(12)8(10)11)9(13)14-4-2/h5,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2,2-difluoroacetyl)pent-2-enoate?
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate has a molecular weight of 206.19 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroacetyl)pent-2-enoate is sourced from PubChem (CID 91525911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).