5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H12O6 — CID 604898

IUPAC5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)C1OC(C)(C)OC1C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10)
InChIKeyQDCLIEXYHDLWGC-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.24
Rot. Bonds2

About 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 604898) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID604898
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCOC(=O)C1OC(C)(C)OC1C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10)
InChIKeyQDCLIEXYHDLWGC-UHFFFAOYSA-N
XLogP-0.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 604898) is 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is COC(=O)C1OC(C)(C)OC1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is QDCLIEXYHDLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-8(2)13-4(6(9)10)5(14-8)7(11)12-3/h4-5H,1-3H3,(H,9,10).
What are the key properties of 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 604898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).