2,2-dimethyl-3-(oxolan-3-yl)propanoic acid

C9H16O3 — CID 79425561

IUPAC2,2-dimethyl-3-(oxolan-3-yl)propanoic acid
SMILESCC(C)(CC1CCOC1)C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,8(10)11)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyJGXNEJDTFQOXGG-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds3

About 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid

2,2-dimethyl-3-(oxolan-3-yl)propanoic acid (PubChem CID 79425561) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxolan-3-yl)propanoic acid
PubChem CID79425561
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-3-(oxolan-3-yl)propanoic acid
SMILESCC(C)(CC1CCOC1)C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,8(10)11)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyJGXNEJDTFQOXGG-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid (CID 79425561) is 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid is CC(C)(CC1CCOC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid?
The InChIKey is JGXNEJDTFQOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,8(10)11)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid?
2,2-dimethyl-3-(oxolan-3-yl)propanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 79425561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).