4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H12O4 — CID 75300272

IUPAC4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CC1(C(=O)O)COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-4-8(6(9)10)5-11-7(2,3)12-8/h4H,1,5H2,2-3H3,(H,9,10)
InChIKeyFYORFKGPSWMRLQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

About 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 75300272) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID75300272
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CC1(C(=O)O)COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-4-8(6(9)10)5-11-7(2,3)12-8/h4H,1,5H2,2-3H3,(H,9,10)
InChIKeyFYORFKGPSWMRLQ-UHFFFAOYSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 49837106
Methyl 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10397529
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11401027
2,2-Dimethyl-5-vinyl-[1,3]dioxolane-4-carboxylic acid
CID 13550239
2-Methoxycarbonyloxy-2-methylbut-3-enoic acid
CID 20375381
5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 59079530
5-(2-Bromoethenyl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 72510015
5,5-Dimethyl-2-vinyl-[1,4]dioxane-2-carboxylic acid
CID 86706170
(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 126711970
2,2-Dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
CID 141159888
2-Methyl-2-prop-1-en-2-yl-1,3-dioxolane-4-carboxylic acid
CID 176138622
Methyl 2-[(4-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]acetate
CID 10014068

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 75300272) is 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C=CC1(C(=O)O)COC(C)(C)O1.
What is the InChIKey of 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is FYORFKGPSWMRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-8(6(9)10)5-11-7(2,3)12-8/h4H,1,5H2,2-3H3,(H,9,10).
What are the key properties of 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 75300272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).