2-(3-ethoxyprop-2-enylidene)propanedioic acid

C8H10O5 — CID 73414172

IUPAC2-(3-ethoxyprop-2-enylidene)propanedioic acid
SMILESCCOC=CC=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-13-5-3-4-6(7(9)10)8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyJQYPWZHPYUAGKO-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.63
Rot. Bonds5

About 2-(3-ethoxyprop-2-enylidene)propanedioic acid

2-(3-ethoxyprop-2-enylidene)propanedioic acid (PubChem CID 73414172) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-(3-ethoxyprop-2-enylidene)propanedioic acid.

Molecular Properties

Compound Name2-(3-ethoxyprop-2-enylidene)propanedioic acid
PubChem CID73414172
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-(3-ethoxyprop-2-enylidene)propanedioic acid
SMILESCCOC=CC=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-13-5-3-4-6(7(9)10)8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyJQYPWZHPYUAGKO-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyprop-2-enylidene)propanedioic acid?
The IUPAC name of 2-(3-ethoxyprop-2-enylidene)propanedioic acid (CID 73414172) is 2-(3-ethoxyprop-2-enylidene)propanedioic acid.
What is the SMILES notation for 2-(3-ethoxyprop-2-enylidene)propanedioic acid?
The canonical SMILES for 2-(3-ethoxyprop-2-enylidene)propanedioic acid is CCOC=CC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethoxyprop-2-enylidene)propanedioic acid?
The InChIKey is JQYPWZHPYUAGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-13-5-3-4-6(7(9)10)8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(3-ethoxyprop-2-enylidene)propanedioic acid?
2-(3-ethoxyprop-2-enylidene)propanedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyprop-2-enylidene)propanedioic acid is sourced from PubChem (CID 73414172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).