diethyl 2-(2,2-difluoropropoxy)but-2-enedioate

C11H16F2O5 — CID 123802405

IUPACdiethyl 2-(2,2-difluoropropoxy)but-2-enedioate
SMILESCCOC(=O)C=C(OCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C11H16F2O5/c1-4-16-9(14)6-8(10(15)17-5-2)18-7-11(3,12)13/h6H,4-5,7H2,1-3H3
InChIKeyDNKXWSQBVRHJMT-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.67
Rot. Bonds7

About diethyl 2-(2,2-difluoropropoxy)but-2-enedioate

diethyl 2-(2,2-difluoropropoxy)but-2-enedioate (PubChem CID 123802405) has the molecular formula C11H16F2O5 and a molecular weight of 266.24 g/mol. Its IUPAC name is diethyl 2-(2,2-difluoropropoxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-difluoropropoxy)but-2-enedioate
PubChem CID123802405
Molecular FormulaC11H16F2O5
Molecular Weight266.24 g/mol
Exact Mass266.10
IUPAC Namediethyl 2-(2,2-difluoropropoxy)but-2-enedioate
SMILESCCOC(=O)C=C(OCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C11H16F2O5/c1-4-16-9(14)6-8(10(15)17-5-2)18-7-11(3,12)13/h6H,4-5,7H2,1-3H3
InChIKeyDNKXWSQBVRHJMT-UHFFFAOYSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
diethyl (E)-2-ethoxybut-2-enedioate
CID 6376033
Methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
CID 10846191
4H-Pyran-2-carboxylic acid, 4-oxo-6-(trifluoromethyl)-, ethyl ester
CID 16766595
2-(Trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
CID 134932235
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
CID 134932606
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)but-2-enoate
CID 134996384
diethyl (Z)-2-ethoxybut-2-enedioate
CID 5937960
Diethyl 2-oxobutanedioate Sodium salt
CID 54719417
diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
CID 10493997
Ethyl 5,6-dihydro-2-trifluoromethyl-1,4-dioxin-3-carboxylate
CID 10704412
Ethyl 3-acetyloxy-4,4,4-trifluorobut-2-enoate
CID 54221654

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-difluoropropoxy)but-2-enedioate?
The IUPAC name of diethyl 2-(2,2-difluoropropoxy)but-2-enedioate (CID 123802405) is diethyl 2-(2,2-difluoropropoxy)but-2-enedioate.
What is the SMILES notation for diethyl 2-(2,2-difluoropropoxy)but-2-enedioate?
The canonical SMILES for diethyl 2-(2,2-difluoropropoxy)but-2-enedioate is CCOC(=O)C=C(OCC(C)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-difluoropropoxy)but-2-enedioate?
The InChIKey is DNKXWSQBVRHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5/c1-4-16-9(14)6-8(10(15)17-5-2)18-7-11(3,12)13/h6H,4-5,7H2,1-3H3.
What are the key properties of diethyl 2-(2,2-difluoropropoxy)but-2-enedioate?
diethyl 2-(2,2-difluoropropoxy)but-2-enedioate has a molecular weight of 266.24 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-difluoropropoxy)but-2-enedioate is sourced from PubChem (CID 123802405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).