4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid

C9H12O4 — CID 69231632

IUPAC4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid
SMILESC=CCC1(C(=O)O)OCC(C=C)O1
InChIInChI=1S/C9H12O4/c1-3-5-9(8(10)11)12-6-7(4-2)13-9/h3-4,7H,1-2,5-6H2,(H,10,11)
InChIKeyPPRIERULLVBUMG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.94
Rot. Bonds4

About 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid

4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid (PubChem CID 69231632) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid
PubChem CID69231632
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid
SMILESC=CCC1(C(=O)O)OCC(C=C)O1
InChIInChI=1S/C9H12O4/c1-3-5-9(8(10)11)12-6-7(4-2)13-9/h3-4,7H,1-2,5-6H2,(H,10,11)
InChIKeyPPRIERULLVBUMG-UHFFFAOYSA-N
XLogP0.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.94
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 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid?
The IUPAC name of 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid (CID 69231632) is 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid.
What is the SMILES notation for 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid?
The canonical SMILES for 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid is C=CCC1(C(=O)O)OCC(C=C)O1.
What is the InChIKey of 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid?
The InChIKey is PPRIERULLVBUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-9(8(10)11)12-6-7(4-2)13-9/h3-4,7H,1-2,5-6H2,(H,10,11).
What are the key properties of 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid?
4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-prop-2-enyl-1,3-dioxolane-2-carboxylic acid is sourced from PubChem (CID 69231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).