2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid

C8H12O4 — CID 70308921

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1(C)OCCO1
InChIInChI=1S/C8H12O4/c1-3-6(7(9)10)8(2)11-4-5-12-8/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyMADQTOIXVLSXDJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.64
Rot. Bonds3

About 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid

2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid (PubChem CID 70308921) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid
PubChem CID70308921
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1(C)OCCO1
InChIInChI=1S/C8H12O4/c1-3-6(7(9)10)8(2)11-4-5-12-8/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyMADQTOIXVLSXDJ-UHFFFAOYSA-N
XLogP0.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid (CID 70308921) is 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid is C=CC(C(=O)O)C1(C)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid?
The InChIKey is MADQTOIXVLSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(7(9)10)8(2)11-4-5-12-8/h3,6H,1,4-5H2,2H3,(H,9,10).
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid?
2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)but-3-enoic acid is sourced from PubChem (CID 70308921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).