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

C10H18O3 — CID 122240160

IUPAC2,2-dimethyl-3-(oxan-3-yl)propanoic acid
SMILESCC(C)(CC1CCCOC1)C(=O)O
InChIInChI=1S/C10H18O3/c1-10(2,9(11)12)6-8-4-3-5-13-7-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyZRDQVFNMOYNPAE-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.91
Rot. Bonds3

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

2,2-dimethyl-3-(oxan-3-yl)propanoic acid (PubChem CID 122240160) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-3-yl)propanoic acid
PubChem CID122240160
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,2-dimethyl-3-(oxan-3-yl)propanoic acid
SMILESCC(C)(CC1CCCOC1)C(=O)O
InChIInChI=1S/C10H18O3/c1-10(2,9(11)12)6-8-4-3-5-13-7-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyZRDQVFNMOYNPAE-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-3-(oxan-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxan-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(oxan-3-yl)propanoic acid (CID 122240160) is 2,2-dimethyl-3-(oxan-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(oxan-3-yl)propanoic acid is CC(C)(CC1CCCOC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(oxan-3-yl)propanoic acid?
The InChIKey is ZRDQVFNMOYNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,9(11)12)6-8-4-3-5-13-7-8/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(oxan-3-yl)propanoic acid?
2,2-dimethyl-3-(oxan-3-yl)propanoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.91, 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-(oxan-3-yl)propanoic acid is sourced from PubChem (CID 122240160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).