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

C13H25NO2 — CID 23175605

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

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

2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid (PubChem CID 23175605) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid.

Molecular Properties

Compound Name2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid
PubChem CID23175605
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid
SMILESCCCCC/N=C(\C)C(CCCC)C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-6-8-10-14-11(3)12(13(15)16)9-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+
InChIKeyOMFLLJGKMCUHBO-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid?
The IUPAC name of 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid (CID 23175605) is 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid.
What is the SMILES notation for 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid?
The canonical SMILES for 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid is CCCCC/N=C(\C)C(CCCC)C(=O)O.
What is the InChIKey of 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid?
The InChIKey is OMFLLJGKMCUHBO-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-8-10-14-11(3)12(13(15)16)9-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+.
What are the key properties of 2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid?
2-(C-methyl-N-pentylcarbonimidoyl)hexanoic 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-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid is sourced from PubChem (CID 23175605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).