2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid

C13H25NO2 — CID 23175591

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

About 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid

2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid (PubChem CID 23175591) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid.

Molecular Properties

Compound Name2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
PubChem CID23175591
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
SMILESCCCCCC/N=C(\C)C(CCC)C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-6-7-8-10-14-11(3)12(9-5-2)13(15)16/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+
InChIKeyLXJMICKHVFRVIY-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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Related Compounds

4-[(2-Methylcyclohexylidene)amino]butanoic acid
CID 76327245
4-Methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
CID 91329894
4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 409206
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
2-(N-hexyl-C-methylcarbonimidoyl)heptanoic acid
CID 23175553
2-(N-cyclohexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175557
2-Ethyl-3-hexyliminobutanoic acid
CID 23175565
2-(C-methyl-N-pentylcarbonimidoyl)heptanoic acid
CID 23175567
2-(N-cyclohexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175575
2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175577
2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid
CID 23175581
3-Cyclohexylimino-2-methylbutanoic acid
CID 23175583

Frequently Asked Questions

What is the IUPAC name of 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid?
The IUPAC name of 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid (CID 23175591) is 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid.
What is the SMILES notation for 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid?
The canonical SMILES for 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid is CCCCCC/N=C(\C)C(CCC)C(=O)O.
What is the InChIKey of 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid?
The InChIKey is LXJMICKHVFRVIY-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-7-8-10-14-11(3)12(9-5-2)13(15)16/h12H,4-10H2,1-3H3,(H,15,16)/b14-11+.
What are the key properties of 2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid?
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic 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-hexyl-C-methylcarbonimidoyl)pentanoic acid is sourced from PubChem (CID 23175591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).