bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate

C16H24O8 — CID 162441217

IUPACbis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
SMILESCCOC(=O)CC(C)OC(=O)/C=C/C(=O)OC(C)CC(=O)OCC
InChIInChI=1S/C16H24O8/c1-5-21-15(19)9-11(3)23-13(17)7-8-14(18)24-12(4)10-16(20)22-6-2/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyPUPRCZIYRCLXSK-BQYQJAHWSA-N
MW344.36 g/mol
LogP1.31
Rot. Bonds10

About bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate

bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate (PubChem CID 162441217) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
PubChem CID162441217
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namebis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
SMILESCCOC(=O)CC(C)OC(=O)/C=C/C(=O)OC(C)CC(=O)OCC
InChIInChI=1S/C16H24O8/c1-5-21-15(19)9-11(3)23-13(17)7-8-14(18)24-12(4)10-16(20)22-6-2/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyPUPRCZIYRCLXSK-BQYQJAHWSA-N
XLogP1.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
ethyl 3-carbamoyloxybutanoate
CID 88785770
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
ethyl (3R)-3-methanethioyloxybutanoate
CID 118053887
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate (CID 162441217) is bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate is CCOC(=O)CC(C)OC(=O)/C=C/C(=O)OC(C)CC(=O)OCC.
What is the InChIKey of bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate?
The InChIKey is PUPRCZIYRCLXSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-21-15(19)9-11(3)23-13(17)7-8-14(18)24-12(4)10-16(20)22-6-2/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate?
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate has a molecular weight of 344.36 g/mol, XLogP of 1.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 162441217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).