bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate

C16H20O8 — CID 174579403

IUPACbis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
SMILESCCOC(=O)C(C)=COC(=O)/C=C\C(=O)OC=C(C)C(=O)OCC
InChIInChI=1S/C16H20O8/c1-5-21-15(19)11(3)9-23-13(17)7-8-14(18)24-10-12(4)16(20)22-6-2/h7-10H,5-6H2,1-4H3/b8-7-,11-9?,12-10?
InChIKeyGBDIIZBOTWSPGD-QUXPQNJTSA-N
MW340.33 g/mol
LogP1.56
Rot. Bonds8

About bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate

bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate (PubChem CID 174579403) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
PubChem CID174579403
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namebis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
SMILESCCOC(=O)C(C)=COC(=O)/C=C\C(=O)OC=C(C)C(=O)OCC
InChIInChI=1S/C16H20O8/c1-5-21-15(19)11(3)9-23-13(17)7-8-14(18)24-10-12(4)16(20)22-6-2/h7-10H,5-6H2,1-4H3/b8-7-,11-9?,12-10?
InChIKeyGBDIIZBOTWSPGD-QUXPQNJTSA-N
XLogP1.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-(3-phenylprop-2-enoyloxy)prop-2-enoate
CID 57188799
ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
CID 57172104
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl 2-methyl-3-methylidenephosphanylprop-2-enoate
CID 91329650
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
ethyl (E)-3-[dimethoxy(methyl)silyl]oxy-2-methylprop-2-enoate
CID 21285834

Frequently Asked Questions

What is the IUPAC name of bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate?
The IUPAC name of bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate (CID 174579403) is bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate is CCOC(=O)C(C)=COC(=O)/C=C\C(=O)OC=C(C)C(=O)OCC.
What is the InChIKey of bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate?
The InChIKey is GBDIIZBOTWSPGD-QUXPQNJTSA-N. The full InChI is InChI=1S/C16H20O8/c1-5-21-15(19)11(3)9-23-13(17)7-8-14(18)24-10-12(4)16(20)22-6-2/h7-10H,5-6H2,1-4H3/b8-7-,11-9?,12-10?.
What are the key properties of bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate?
bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate has a molecular weight of 340.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate is sourced from PubChem (CID 174579403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).