ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate

C9H10O5 — CID 164898708

IUPACethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate
SMILESCC=C(C(=O)OCC)c1coc(=O)o1
InChIInChI=1S/C9H10O5/c1-3-6(8(10)12-4-2)7-5-13-9(11)14-7/h3,5H,4H2,1-2H3
InChIKeyPJKQUUOCLGPQIU-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.20
Rot. Bonds3

About ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate

ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate (PubChem CID 164898708) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate
PubChem CID164898708
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate
SMILESCC=C(C(=O)OCC)c1coc(=O)o1
InChIInChI=1S/C9H10O5/c1-3-6(8(10)12-4-2)7-5-13-9(11)14-7/h3,5H,4H2,1-2H3
InChIKeyPJKQUUOCLGPQIU-UHFFFAOYSA-N
XLogP1.20
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-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

3-(Methoxycarbonyl)-5-(ethoxycarbonyl)-6-methyl-2-pyrone
CID 13537721
(Z)-methoxy-(4-methoxycarbonyl-6a-methylfuro[2,3-b]furan-5-ylidene)methanolate
CID 134851987
Diethyl 2-ethoxy-6-oxopyran-3,5-dicarboxylate
CID 283480
2H-Pyran-5-carboxylic acid, 4-methoxy-6-methyl-2-oxo-, ethyl ester
CID 540037
ethyl 4-ethoxy-2-oxo-2H-pyran-5-carboxylate
CID 14591481
ethyl (2E,4E)-2-(1-ethoxyethenyl)-5-methoxypenta-2,4-dienoate
CID 89305304
3-(1-Butoxyethenyl)furan-2,5-dione
CID 139633624
diethyl (Z)-2-(1-methoxyethenyl)but-2-enedioate
CID 140027182
Ethyl 2-(1,3-dioxol-4-yl)prop-2-enoate
CID 140112608
3-(1-Methoxyethenyl)furan-2,5-dione
CID 140352716
Diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate
CID 141111568
2-[(2,2-Dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid
CID 141111572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate?
The IUPAC name of ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate (CID 164898708) is ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate.
What is the SMILES notation for ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate?
The canonical SMILES for ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate is CC=C(C(=O)OCC)c1coc(=O)o1.
What is the InChIKey of ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate?
The InChIKey is PJKQUUOCLGPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-3-6(8(10)12-4-2)7-5-13-9(11)14-7/h3,5H,4H2,1-2H3.
What are the key properties of ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate?
ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate has a molecular weight of 198.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-1,3-dioxol-4-yl)but-2-enoate is sourced from PubChem (CID 164898708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).