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

C14H27NO2 — CID 23175593

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

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

2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid (PubChem CID 23175593) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid.

Molecular Properties

Compound Name2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid
PubChem CID23175593
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid
SMILESCCCCCC/N=C(\C)C(CCCC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-6-8-9-11-15-12(3)13(14(16)17)10-7-5-2/h13H,4-11H2,1-3H3,(H,16,17)/b15-12+
InChIKeyDOMSKOHNZKBMHH-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid?
The IUPAC name of 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid (CID 23175593) is 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid.
What is the SMILES notation for 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid?
The canonical SMILES for 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid is CCCCCC/N=C(\C)C(CCCC)C(=O)O.
What is the InChIKey of 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid?
The InChIKey is DOMSKOHNZKBMHH-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-9-11-15-12(3)13(14(16)17)10-7-5-2/h13H,4-11H2,1-3H3,(H,16,17)/b15-12+.
What are the key properties of 2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid?
2-(N-hexyl-C-methylcarbonimidoyl)hexanoic 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-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid is sourced from PubChem (CID 23175593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).