4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid

C11H20O4 — CID 115029610

IUPAC4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
SMILESCC(C)(C)OC1(C(=O)O)CCCOCC1
InChIInChI=1S/C11H20O4/c1-10(2,3)15-11(9(12)13)5-4-7-14-8-6-11/h4-8H2,1-3H3,(H,12,13)
InChIKeySZZQJPJQAGJADT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.83
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid

4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid (PubChem CID 115029610) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
PubChem CID115029610
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
SMILESCC(C)(C)OC1(C(=O)O)CCCOCC1
InChIInChI=1S/C11H20O4/c1-10(2,3)15-11(9(12)13)5-4-7-14-8-6-11/h4-8H2,1-3H3,(H,12,13)
InChIKeySZZQJPJQAGJADT-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic 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 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid (CID 115029610) is 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid is CC(C)(C)OC1(C(=O)O)CCCOCC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid?
The InChIKey is SZZQJPJQAGJADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-10(2,3)15-11(9(12)13)5-4-7-14-8-6-11/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid?
4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid is sourced from PubChem (CID 115029610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).