2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid

C8H8O6 — CID 141006034

IUPAC2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid
SMILESC=C(C)C1OC(C(=O)O)=C(C(=O)O)O1
InChIInChI=1S/C8H8O6/c1-3(2)8-13-4(6(9)10)5(14-8)7(11)12/h8H,1H2,2H3,(H,9,10)(H,11,12)
InChIKeyACDJWLVQYJLWIK-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.32
Rot. Bonds3

About 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid

2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid (PubChem CID 141006034) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid
PubChem CID141006034
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid
SMILESC=C(C)C1OC(C(=O)O)=C(C(=O)O)O1
InChIInChI=1S/C8H8O6/c1-3(2)8-13-4(6(9)10)5(14-8)7(11)12/h8H,1H2,2H3,(H,9,10)(H,11,12)
InChIKeyACDJWLVQYJLWIK-UHFFFAOYSA-N
XLogP0.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylic acid
CID 158374538
acetic acid;2-methylprop-1-ene
CID 139328555
CID 70505229
CID 70505229
5-(1-hydroxyethyl)-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylic acid
CID 11521260
(4S,5S)-4,5-diphenyl-2-prop-1-en-2-yl-1,3-dioxolane
CID 20637649
(2S)-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylic acid
CID 93493214
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716
acetic acid;ethene
CID 172797220
acetic acid;terephthalic acid
CID 158530154
4-methyl-1,3-dioxolan-2-one;2-methylprop-2-enoic acid
CID 68522550
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid?
The IUPAC name of 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid (CID 141006034) is 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid?
The canonical SMILES for 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid is C=C(C)C1OC(C(=O)O)=C(C(=O)O)O1.
What is the InChIKey of 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid?
The InChIKey is ACDJWLVQYJLWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-3(2)8-13-4(6(9)10)5(14-8)7(11)12/h8H,1H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid?
2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-1,3-dioxole-4,5-dicarboxylic acid is sourced from PubChem (CID 141006034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).