1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate

C10H15FO4 — CID 10036322

IUPAC1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OC)C(C)C
InChIInChI=1S/C10H15FO4/c1-5-15-10(13)8(11)7(6(2)3)9(12)14-4/h6H,5H2,1-4H3/b8-7+
InChIKeyQRXHJHLJTWOYFW-BQYQJAHWSA-N
MW218.22 g/mol
LogP1.60
Rot. Bonds4

About 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate

1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (PubChem CID 10036322) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
PubChem CID10036322
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OC)C(C)C
InChIInChI=1S/C10H15FO4/c1-5-15-10(13)8(11)7(6(2)3)9(12)14-4/h6H,5H2,1-4H3/b8-7+
InChIKeyQRXHJHLJTWOYFW-BQYQJAHWSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.60
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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Related Compounds

Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
3-ethyl-4-methyl-5H-furan-2-one
CID 24975321
butyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 11009495
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
diethyl (Z)-2-propan-2-ylbut-2-enedioate
CID 12644245
Dimethyl-3-hexene-3,4-dicarboxylate
CID 85112801
Diisobutyl 2,3-diisopropylmaleate
CID 88548732
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10013620
1-O-ethyl 4-O-methyl (E)-3-ethyl-2-fluorobut-2-enedioate
CID 10035796
diethyl (E)-2-ethyl-3-fluorobut-2-enedioate
CID 10059225
diethyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10082659

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate (CID 10036322) is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is CCOC(=O)/C(F)=C(\C(=O)OC)C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
The InChIKey is QRXHJHLJTWOYFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15FO4/c1-5-15-10(13)8(11)7(6(2)3)9(12)14-4/h6H,5H2,1-4H3/b8-7+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate has a molecular weight of 218.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 10036322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).