3,3-dimethyl-2-(oxan-4-yl)butanoic acid

C11H20O3 — CID 58530725

IUPAC3,3-dimethyl-2-(oxan-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CCOCC1
InChIInChI=1S/C11H20O3/c1-11(2,3)9(10(12)13)8-4-6-14-7-5-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyIUQTYOGJPUSYIC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.16
Rot. Bonds2

About 3,3-dimethyl-2-(oxan-4-yl)butanoic acid

3,3-dimethyl-2-(oxan-4-yl)butanoic acid (PubChem CID 58530725) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(oxan-4-yl)butanoic acid
PubChem CID58530725
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3,3-dimethyl-2-(oxan-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CCOCC1
InChIInChI=1S/C11H20O3/c1-11(2,3)9(10(12)13)8-4-6-14-7-5-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyIUQTYOGJPUSYIC-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-2-(oxan-4-yl)butanoic 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 3,3-dimethyl-2-(oxan-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(oxan-4-yl)butanoic acid (CID 58530725) is 3,3-dimethyl-2-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(oxan-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(oxan-4-yl)butanoic acid is CC(C)(C)C(C(=O)O)C1CCOCC1.
What is the InChIKey of 3,3-dimethyl-2-(oxan-4-yl)butanoic acid?
The InChIKey is IUQTYOGJPUSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-11(2,3)9(10(12)13)8-4-6-14-7-5-8/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3,3-dimethyl-2-(oxan-4-yl)butanoic acid?
3,3-dimethyl-2-(oxan-4-yl)butanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 58530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).