2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid

C14H27NO2 — CID 23175567

IUPAC2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid
SMILESCCCCC/N=C(\C)C(CCCCC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-13(14(16)17)12(3)15-11-9-7-5-2/h13H,4-11H2,1-3H3,(H,16,17)/b15-12+
InChIKeyFSEKHJBAJCDKON-NTCAYCPXSA-N
MW241.37 g/mol
LogP3.92
Rot. Bonds10

About 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid

2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid (PubChem CID 23175567) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid.

Molecular Properties

Compound Name2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid
PubChem CID23175567
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid
SMILESCCCCC/N=C(\C)C(CCCCC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-13(14(16)17)12(3)15-11-9-7-5-2/h13H,4-11H2,1-3H3,(H,16,17)/b15-12+
InChIKeyFSEKHJBAJCDKON-NTCAYCPXSA-N
XLogP3.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.92
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-(C-methyl-N-pentylcarbonimidoyl)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-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid?
The IUPAC name of 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid (CID 23175567) is 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid.
What is the SMILES notation for 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid?
The canonical SMILES for 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid is CCCCC/N=C(\C)C(CCCCC)C(=O)O.
What is the InChIKey of 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid?
The InChIKey is FSEKHJBAJCDKON-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-10-13(14(16)17)12(3)15-11-9-7-5-2/h13H,4-11H2,1-3H3,(H,16,17)/b15-12+.
What are the key properties of 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid?
2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid is sourced from PubChem (CID 23175567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).