dipropyl 2-(2,2-difluoroethylidene)propanedioate

C11H16F2O4 — CID 138677003

IUPACdipropyl 2-(2,2-difluoroethylidene)propanedioate
SMILESCCCOC(=O)C(=CC(F)F)C(=O)OCCC
InChIInChI=1S/C11H16F2O4/c1-3-5-16-10(14)8(7-9(12)13)11(15)17-6-4-2/h7,9H,3-6H2,1-2H3
InChIKeyXRAJXGVMAQGHMV-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.08
Rot. Bonds7

About dipropyl 2-(2,2-difluoroethylidene)propanedioate

dipropyl 2-(2,2-difluoroethylidene)propanedioate (PubChem CID 138677003) has the molecular formula C11H16F2O4 and a molecular weight of 250.24 g/mol. Its IUPAC name is dipropyl 2-(2,2-difluoroethylidene)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(2,2-difluoroethylidene)propanedioate
PubChem CID138677003
Molecular FormulaC11H16F2O4
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Namedipropyl 2-(2,2-difluoroethylidene)propanedioate
SMILESCCCOC(=O)C(=CC(F)F)C(=O)OCCC
InChIInChI=1S/C11H16F2O4/c1-3-5-16-10(14)8(7-9(12)13)11(15)17-6-4-2/h7,9H,3-6H2,1-2H3
InChIKeyXRAJXGVMAQGHMV-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
CID 54564336
dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 2-bromo-2-fluoroacetate
CID 134352619
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
propyl 2-(chloromethylidene)-3-methylbutanoate
CID 173321459
propyl 2-hydroxyhept-2-enoate
CID 87467247
propyl 4-fluoro-3-oxohexanoate
CID 18504197
propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 54395399
hydrazine;2-oxo-2-propoxyacetate
CID 22449370

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2,2-difluoroethylidene)propanedioate?
The IUPAC name of dipropyl 2-(2,2-difluoroethylidene)propanedioate (CID 138677003) is dipropyl 2-(2,2-difluoroethylidene)propanedioate.
What is the SMILES notation for dipropyl 2-(2,2-difluoroethylidene)propanedioate?
The canonical SMILES for dipropyl 2-(2,2-difluoroethylidene)propanedioate is CCCOC(=O)C(=CC(F)F)C(=O)OCCC.
What is the InChIKey of dipropyl 2-(2,2-difluoroethylidene)propanedioate?
The InChIKey is XRAJXGVMAQGHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O4/c1-3-5-16-10(14)8(7-9(12)13)11(15)17-6-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of dipropyl 2-(2,2-difluoroethylidene)propanedioate?
dipropyl 2-(2,2-difluoroethylidene)propanedioate has a molecular weight of 250.24 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2,2-difluoroethylidene)propanedioate is sourced from PubChem (CID 138677003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).