3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid

C11H17NO4 — CID 64700178

IUPAC3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H17NO4/c1-11(2,7-10(15)16)12-8(13)5-3-4-6-9(12)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyDOMVGQHDSFNEIM-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.17
Rot. Bonds3

About 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid

3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid (PubChem CID 64700178) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
PubChem CID64700178
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H17NO4/c1-11(2,7-10(15)16)12-8(13)5-3-4-6-9(12)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyDOMVGQHDSFNEIM-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic 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-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid (CID 64700178) is 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid?
The InChIKey is DOMVGQHDSFNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,7-10(15)16)12-8(13)5-3-4-6-9(12)14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid?
3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 64700178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).