2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid

C10H14O6 — CID 141406929

IUPAC2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid
SMILESC=CCC(CC(=O)O)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h3H,1,4-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyUDQFMXMYSPLRAH-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.67
Rot. Bonds7

About 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid

2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid (PubChem CID 141406929) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid
PubChem CID141406929
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid
SMILESC=CCC(CC(=O)O)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h3H,1,4-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyUDQFMXMYSPLRAH-UHFFFAOYSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid?
The IUPAC name of 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid (CID 141406929) is 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid is C=CCC(CC(=O)O)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid?
The InChIKey is UDQFMXMYSPLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h3H,1,4-6H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid?
2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-prop-2-enylbutanedioic acid is sourced from PubChem (CID 141406929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).