5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

C9H16O4 — CID 85393293

IUPAC5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1OC(C)(C)OC1(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h6H,5H2,1-4H3,(H,10,11)
InChIKeyFIVXUPFYAHCMKU-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.39
Rot. Bonds2

About 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 85393293) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID85393293
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1OC(C)(C)OC1(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h6H,5H2,1-4H3,(H,10,11)
InChIKeyFIVXUPFYAHCMKU-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 85393293) is 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is CCC1OC(C)(C)OC1(C)C(=O)O.
What is the InChIKey of 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is FIVXUPFYAHCMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 85393293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).