2,4-dimethyl-1,3-dioxole-2-carboxylic acid

C6H8O4 — CID 163365231

IUPAC2,4-dimethyl-1,3-dioxole-2-carboxylic acid
SMILESCC1=COC(C)(C(=O)O)O1
InChIInChI=1S/C6H8O4/c1-4-3-9-6(2,10-4)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyJQLQQQXKSQYERN-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.70
Rot. Bonds1

About 2,4-dimethyl-1,3-dioxole-2-carboxylic acid

2,4-dimethyl-1,3-dioxole-2-carboxylic acid (PubChem CID 163365231) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-dioxole-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-1,3-dioxole-2-carboxylic acid
PubChem CID163365231
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2,4-dimethyl-1,3-dioxole-2-carboxylic acid
SMILESCC1=COC(C)(C(=O)O)O1
InChIInChI=1S/C6H8O4/c1-4-3-9-6(2,10-4)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyJQLQQQXKSQYERN-UHFFFAOYSA-N
XLogP0.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-dioxole-2-carboxylic acid?
The IUPAC name of 2,4-dimethyl-1,3-dioxole-2-carboxylic acid (CID 163365231) is 2,4-dimethyl-1,3-dioxole-2-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-1,3-dioxole-2-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-1,3-dioxole-2-carboxylic acid is CC1=COC(C)(C(=O)O)O1.
What is the InChIKey of 2,4-dimethyl-1,3-dioxole-2-carboxylic acid?
The InChIKey is JQLQQQXKSQYERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4-3-9-6(2,10-4)5(7)8/h3H,1-2H3,(H,7,8).
What are the key properties of 2,4-dimethyl-1,3-dioxole-2-carboxylic acid?
2,4-dimethyl-1,3-dioxole-2-carboxylic acid has a molecular weight of 144.13 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-dioxole-2-carboxylic acid is sourced from PubChem (CID 163365231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).