3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C9H14O4 — CID 22564692

IUPAC3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C1OCCO1
InChIInChI=1S/C9H14O4/c1-9(2)5(7(10)11)6(9)8-12-3-4-13-8/h5-6,8H,3-4H2,1-2H3,(H,10,11)
InChIKeyOGEBULUAELCOJE-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.72
Rot. Bonds2

About 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22564692) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22564692
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C1OCCO1
InChIInChI=1S/C9H14O4/c1-9(2)5(7(10)11)6(9)8-12-3-4-13-8/h5-6,8H,3-4H2,1-2H3,(H,10,11)
InChIKeyOGEBULUAELCOJE-UHFFFAOYSA-N
XLogP0.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22564692) is 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OGEBULUAELCOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)5(7(10)11)6(9)8-12-3-4-13-8/h5-6,8H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22564692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).