3,3-dimethyl-4-propan-2-yloxybutanoic acid

C9H18O3 — CID 81004424

IUPAC3,3-dimethyl-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)12-6-9(3,4)5-8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyLIMQPWGOVKVZNE-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.91
Rot. Bonds5

About 3,3-dimethyl-4-propan-2-yloxybutanoic acid

3,3-dimethyl-4-propan-2-yloxybutanoic acid (PubChem CID 81004424) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,3-dimethyl-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-propan-2-yloxybutanoic acid
PubChem CID81004424
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3,3-dimethyl-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCC(C)(C)CC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)12-6-9(3,4)5-8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyLIMQPWGOVKVZNE-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-4-propan-2-yloxybutanoic 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-4-propan-2-yloxybutanoic acid?
The IUPAC name of 3,3-dimethyl-4-propan-2-yloxybutanoic acid (CID 81004424) is 3,3-dimethyl-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-propan-2-yloxybutanoic acid is CC(C)OCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-propan-2-yloxybutanoic acid?
The InChIKey is LIMQPWGOVKVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)12-6-9(3,4)5-8(10)11/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 3,3-dimethyl-4-propan-2-yloxybutanoic acid?
3,3-dimethyl-4-propan-2-yloxybutanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 81004424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).