ethyl 3,4,4-triethoxybut-2-enoate

C12H22O5 — CID 59058984

IUPACethyl 3,4,4-triethoxybut-2-enoate
SMILESCCOC(=O)C=C(OCC)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3
InChIKeyOQKWKRNMNZKFCG-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.87
Rot. Bonds9

About ethyl 3,4,4-triethoxybut-2-enoate

ethyl 3,4,4-triethoxybut-2-enoate (PubChem CID 59058984) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 3,4,4-triethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl 3,4,4-triethoxybut-2-enoate
PubChem CID59058984
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 3,4,4-triethoxybut-2-enoate
SMILESCCOC(=O)C=C(OCC)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3
InChIKeyOQKWKRNMNZKFCG-UHFFFAOYSA-N
XLogP1.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3,4,4-triethoxybut-2-enoate 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

2-Butenoic acid, 2-butenylidene ester, (E,E,E)-(8CI,9CI)
CID 6433527
(r,s)-4,5-Dimethoxy-5h-furan-2-one
CID 12615322
(3-methoxy-5-oxo-2H-furan-2-yl) acetate
CID 12886070
(r,s)-5-Butoxy-4-methoxy-5h-furan-2-one
CID 85535216
(r,s)-5-Allyloxy-4-methoxy-5h-furan-2-one
CID 85535218
Methyl 4,4-diethoxy-crotonate
CID 13899098
Aluminum, bis(2-(ethoxy-kappaO)ethanolato-kappaO)(ethyl 3-(oxo-kappaO)butanoato-kappaO')-
CID 54692986
2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
CID 558963
(R)-2-tert-Butyl-6-methyl-1,3-dioxin-4-one
CID 13617605
ethyl (E)-4,4-diethoxy-3-methylbut-2-enoate
CID 12386519
tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121015288
propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121222390

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,4-triethoxybut-2-enoate?
The IUPAC name of ethyl 3,4,4-triethoxybut-2-enoate (CID 59058984) is ethyl 3,4,4-triethoxybut-2-enoate.
What is the SMILES notation for ethyl 3,4,4-triethoxybut-2-enoate?
The canonical SMILES for ethyl 3,4,4-triethoxybut-2-enoate is CCOC(=O)C=C(OCC)C(OCC)OCC.
What is the InChIKey of ethyl 3,4,4-triethoxybut-2-enoate?
The InChIKey is OQKWKRNMNZKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-14-10(9-11(13)15-6-2)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3.
What are the key properties of ethyl 3,4,4-triethoxybut-2-enoate?
ethyl 3,4,4-triethoxybut-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4-triethoxybut-2-enoate is sourced from PubChem (CID 59058984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).