(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid

C9H12O6 — CID 135045621

IUPAC(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid
SMILESC/C(=C\COC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-6(9(13)14)4-5-15-8(12)3-2-7(10)11/h4H,2-3,5H2,1H3,(H,10,11)(H,13,14)/b6-4+
InChIKeyIPYBKLFBLOEDQM-GQCTYLIASA-N
MW216.19 g/mol
LogP0.43
Rot. Bonds6

About (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid

(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid (PubChem CID 135045621) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid
PubChem CID135045621
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid
SMILESC/C(=C\COC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-6(9(13)14)4-5-15-8(12)3-2-7(10)11/h4H,2-3,5H2,1H3,(H,10,11)(H,13,14)/b6-4+
InChIKeyIPYBKLFBLOEDQM-GQCTYLIASA-N
XLogP0.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid (CID 135045621) is (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid is C/C(=C\COC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid?
The InChIKey is IPYBKLFBLOEDQM-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O6/c1-6(9(13)14)4-5-15-8(12)3-2-7(10)11/h4H,2-3,5H2,1H3,(H,10,11)(H,13,14)/b6-4+.
What are the key properties of (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid?
(E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-carboxypropanoyloxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 135045621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).