3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid

C11H12O8 — CID 57220095

IUPAC3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid
SMILESC=CC(=O)OC(C(=C)C(=O)OCCC(=O)O)C(=O)O
InChIInChI=1S/C11H12O8/c1-3-8(14)19-9(10(15)16)6(2)11(17)18-5-4-7(12)13/h3,9H,1-2,4-5H2,(H,12,13)(H,15,16)
InChIKeyBYILDRASXGNCLW-UHFFFAOYSA-N
MW272.21 g/mol
LogP-0.26
Rot. Bonds8

About 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid

3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid (PubChem CID 57220095) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid.

Molecular Properties

Compound Name3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid
PubChem CID57220095
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid
SMILESC=CC(=O)OC(C(=C)C(=O)OCCC(=O)O)C(=O)O
InChIInChI=1S/C11H12O8/c1-3-8(14)19-9(10(15)16)6(2)11(17)18-5-4-7(12)13/h3,9H,1-2,4-5H2,(H,12,13)(H,15,16)
InChIKeyBYILDRASXGNCLW-UHFFFAOYSA-N
XLogP-0.26
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid?
The IUPAC name of 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid (CID 57220095) is 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid.
What is the SMILES notation for 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid?
The canonical SMILES for 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid is C=CC(=O)OC(C(=C)C(=O)OCCC(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid?
The InChIKey is BYILDRASXGNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8/c1-3-8(14)19-9(10(15)16)6(2)11(17)18-5-4-7(12)13/h3,9H,1-2,4-5H2,(H,12,13)(H,15,16).
What are the key properties of 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid?
3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid has a molecular weight of 272.21 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid is sourced from PubChem (CID 57220095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).