2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid

C13H25NO2 — CID 23175581

IUPAC2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)/C(C)=N/CCCC
InChIInChI=1S/C13H25NO2/c1-4-6-8-9-12(13(15)16)11(3)14-10-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+
InChIKeyJEBFUIPRBPYTME-SDNWHVSQSA-N
MW227.35 g/mol
LogP3.53
Rot. Bonds9

About 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid

2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid (PubChem CID 23175581) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid.

Molecular Properties

Compound Name2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid
PubChem CID23175581
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)/C(C)=N/CCCC
InChIInChI=1S/C13H25NO2/c1-4-6-8-9-12(13(15)16)11(3)14-10-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+
InChIKeyJEBFUIPRBPYTME-SDNWHVSQSA-N
XLogP3.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(N-butyl-C-methylcarbonimidoyl)heptanoic 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-(N-butyl-C-methylcarbonimidoyl)heptanoic acid?
The IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid (CID 23175581) is 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid.
What is the SMILES notation for 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid?
The canonical SMILES for 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid is CCCCCC(C(=O)O)/C(C)=N/CCCC.
What is the InChIKey of 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid?
The InChIKey is JEBFUIPRBPYTME-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-8-9-12(13(15)16)11(3)14-10-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+.
What are the key properties of 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid?
2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid has a molecular weight of 227.35 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid is sourced from PubChem (CID 23175581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).