bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate

C14H23FO4 — CID 170560262

IUPACbis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCC/C(C(=O)OCC(C)C)=C(\F)C(=O)OCC(C)C
InChIInChI=1S/C14H23FO4/c1-6-11(13(16)18-7-9(2)3)12(15)14(17)19-8-10(4)5/h9-10H,6-8H2,1-5H3/b12-11+
InChIKeyWFMAUEJBGXFVSF-VAWYXSNFSA-N
MW274.33 g/mol
LogP3.02
Rot. Bonds7

About bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate

bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate (PubChem CID 170560262) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate
PubChem CID170560262
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Namebis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCC/C(C(=O)OCC(C)C)=C(\F)C(=O)OCC(C)C
InChIInChI=1S/C14H23FO4/c1-6-11(13(16)18-7-9(2)3)12(15)14(17)19-8-10(4)5/h9-10H,6-8H2,1-5H3/b12-11+
InChIKeyWFMAUEJBGXFVSF-VAWYXSNFSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.02
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
Diethyl Isopropylidenesuccinate
CID 251287
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
butyl (E)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959748
butyl (Z)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959752
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
(E)-diethyl 3-methylpent-2-enedioate
CID 1715082
Diethyl 3-methylpent-2-enedioate
CID 253122
diethyl (Z)-2-propan-2-ylbut-2-enedioate
CID 12644245
Diethyl 2-ethylbut-2-enedioate
CID 54054921

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate (CID 170560262) is bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate is CC/C(C(=O)OCC(C)C)=C(\F)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate?
The InChIKey is WFMAUEJBGXFVSF-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H23FO4/c1-6-11(13(16)18-7-9(2)3)12(15)14(17)19-8-10(4)5/h9-10H,6-8H2,1-5H3/b12-11+.
What are the key properties of bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate?
bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate has a molecular weight of 274.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate is sourced from PubChem (CID 170560262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).