diethyl (Z)-2-ethyl-3-iodobut-2-enedioate

C10H15IO4 — CID 52937097

IUPACdiethyl (Z)-2-ethyl-3-iodobut-2-enedioate
SMILESCCOC(=O)/C(I)=C(\CC)C(=O)OCC
InChIInChI=1S/C10H15IO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7-
InChIKeyHDJFIWIJAUPONO-FPLPWBNLSA-N
MW326.13 g/mol
LogP2.21
Rot. Bonds5

About diethyl (Z)-2-ethyl-3-iodobut-2-enedioate

diethyl (Z)-2-ethyl-3-iodobut-2-enedioate (PubChem CID 52937097) has the molecular formula C10H15IO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is diethyl (Z)-2-ethyl-3-iodobut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-ethyl-3-iodobut-2-enedioate
PubChem CID52937097
Molecular FormulaC10H15IO4
Molecular Weight326.13 g/mol
Exact Mass326.00
IUPAC Namediethyl (Z)-2-ethyl-3-iodobut-2-enedioate
SMILESCCOC(=O)/C(I)=C(\CC)C(=O)OCC
InChIInChI=1S/C10H15IO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7-
InChIKeyHDJFIWIJAUPONO-FPLPWBNLSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
3-Methylglutaconic acid methyl ethyl ester
CID 5466576
Dimethyl-3-hexene-3,4-dicarboxylate
CID 85112801
1-O-ethyl 4-O-methyl (E)-3-ethyl-2-fluorobut-2-enedioate
CID 10035796
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 10036322
diethyl (E)-2-ethyl-3-fluorobut-2-enedioate
CID 10059225
Diethyl 2,3-diethylbut-2-enedioate
CID 3016874
Diethyl 2,3-diethyl-2-butenedioate
CID 6365523
dibutyl (E)-2-ethyl-3-fluorobut-2-enedioate
CID 170343700
bis(2-methylpropyl) (E)-2-ethyl-3-fluorobut-2-enedioate
CID 170560262

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-ethyl-3-iodobut-2-enedioate?
The IUPAC name of diethyl (Z)-2-ethyl-3-iodobut-2-enedioate (CID 52937097) is diethyl (Z)-2-ethyl-3-iodobut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-ethyl-3-iodobut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-ethyl-3-iodobut-2-enedioate is CCOC(=O)/C(I)=C(\CC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-ethyl-3-iodobut-2-enedioate?
The InChIKey is HDJFIWIJAUPONO-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H15IO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7-.
What are the key properties of diethyl (Z)-2-ethyl-3-iodobut-2-enedioate?
diethyl (Z)-2-ethyl-3-iodobut-2-enedioate has a molecular weight of 326.13 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-ethyl-3-iodobut-2-enedioate is sourced from PubChem (CID 52937097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).