5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate

C10H14F2O4 — CID 59912394

IUPAC5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate
SMILESCOC(=O)/C(F)=C(\F)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2O4/c1-10(2,3)16-7(13)5-6(11)8(12)9(14)15-4/h5H2,1-4H3/b8-6+
InChIKeyYJZIBZSNWATEPP-SOFGYWHQSA-N
MW236.21 g/mol
LogP2.04
Rot. Bonds3

About 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate

5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate (PubChem CID 59912394) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate
PubChem CID59912394
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Name5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate
SMILESCOC(=O)/C(F)=C(\F)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2O4/c1-10(2,3)16-7(13)5-6(11)8(12)9(14)15-4/h5H2,1-4H3/b8-6+
InChIKeyYJZIBZSNWATEPP-SOFGYWHQSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate (CID 59912394) is 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate is COC(=O)/C(F)=C(\F)CC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate?
The InChIKey is YJZIBZSNWATEPP-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-10(2,3)16-7(13)5-6(11)8(12)9(14)15-4/h5H2,1-4H3/b8-6+.
What are the key properties of 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate?
5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate has a molecular weight of 236.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate is sourced from PubChem (CID 59912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).