dimethyl (Z)-but-2-enedioate;ethyl acetate

C10H16O6 — CID 174859797

IUPACdimethyl (Z)-but-2-enedioate;ethyl acetate
SMILESCCOC(C)=O.COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C6H8O4.C4H8O2/c1-9-5(7)3-4-6(8)10-2;1-3-6-4(2)5/h3-4H,1-2H3;3H2,1-2H3/b4-3-;
InChIKeyLKPBCACTRPAOOA-LNKPDPKZSA-N
MW232.23 g/mol
LogP0.46
Rot. Bonds3

About dimethyl (Z)-but-2-enedioate;ethyl acetate

dimethyl (Z)-but-2-enedioate;ethyl acetate (PubChem CID 174859797) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl (Z)-but-2-enedioate;ethyl acetate.

Molecular Properties

Compound Namedimethyl (Z)-but-2-enedioate;ethyl acetate
PubChem CID174859797
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namedimethyl (Z)-but-2-enedioate;ethyl acetate
SMILESCCOC(C)=O.COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C6H8O4.C4H8O2/c1-9-5(7)3-4-6(8)10-2;1-3-6-4(2)5/h3-4H,1-2H3;3H2,1-2H3/b4-3-;
InChIKeyLKPBCACTRPAOOA-LNKPDPKZSA-N
XLogP0.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-but-2-enedioate;ethyl acetate?
The IUPAC name of dimethyl (Z)-but-2-enedioate;ethyl acetate (CID 174859797) is dimethyl (Z)-but-2-enedioate;ethyl acetate.
What is the SMILES notation for dimethyl (Z)-but-2-enedioate;ethyl acetate?
The canonical SMILES for dimethyl (Z)-but-2-enedioate;ethyl acetate is CCOC(C)=O.COC(=O)/C=C\C(=O)OC.
What is the InChIKey of dimethyl (Z)-but-2-enedioate;ethyl acetate?
The InChIKey is LKPBCACTRPAOOA-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.C4H8O2/c1-9-5(7)3-4-6(8)10-2;1-3-6-4(2)5/h3-4H,1-2H3;3H2,1-2H3/b4-3-;.
What are the key properties of dimethyl (Z)-but-2-enedioate;ethyl acetate?
dimethyl (Z)-but-2-enedioate;ethyl acetate has a molecular weight of 232.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-but-2-enedioate;ethyl acetate is sourced from PubChem (CID 174859797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).