(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid

C8H10O4 — CID 176893261

IUPAC(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C1=COC(C)O1
InChIInChI=1S/C8H10O4/c1-3-6(8(9)10)7-4-11-5(2)12-7/h3-5H,1-2H3,(H,9,10)/b6-3+
InChIKeyZRJQGXCDQKCGLG-ZZXKWVIFSA-N
MW170.16 g/mol
LogP1.25
Rot. Bonds2

About (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid

(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid (PubChem CID 176893261) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid
PubChem CID176893261
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C1=COC(C)O1
InChIInChI=1S/C8H10O4/c1-3-6(8(9)10)7-4-11-5(2)12-7/h3-5H,1-2H3,(H,9,10)/b6-3+
InChIKeyZRJQGXCDQKCGLG-ZZXKWVIFSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid?
The IUPAC name of (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid (CID 176893261) is (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid is C/C=C(/C(=O)O)C1=COC(C)O1.
What is the InChIKey of (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid?
The InChIKey is ZRJQGXCDQKCGLG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-6(8(9)10)7-4-11-5(2)12-7/h3-5H,1-2H3,(H,9,10)/b6-3+.
What are the key properties of (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid?
(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid is sourced from PubChem (CID 176893261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).