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

C15H27NO2 — CID 23175587

IUPAC2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)/C(C)=N/C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-3-4-6-11-14(15(17)18)12(2)16-13-9-7-5-8-10-13/h13-14H,3-11H2,1-2H3,(H,17,18)/b16-12+
InChIKeyXTTISOTXVQFAIE-FOWTUZBSSA-N
MW253.39 g/mol
LogP4.06
Rot. Bonds7

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

2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid (PubChem CID 23175587) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid.

Molecular Properties

Compound Name2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid
PubChem CID23175587
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)/C(C)=N/C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-3-4-6-11-14(15(17)18)12(2)16-13-9-7-5-8-10-13/h13-14H,3-11H2,1-2H3,(H,17,18)/b16-12+
InChIKeyXTTISOTXVQFAIE-FOWTUZBSSA-N
XLogP4.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.06
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-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid?
The IUPAC name of 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid (CID 23175587) is 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid.
What is the SMILES notation for 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid?
The canonical SMILES for 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid is CCCCCC(C(=O)O)/C(C)=N/C1CCCCC1.
What is the InChIKey of 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid?
The InChIKey is XTTISOTXVQFAIE-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-4-6-11-14(15(17)18)12(2)16-13-9-7-5-8-10-13/h13-14H,3-11H2,1-2H3,(H,17,18)/b16-12+.
What are the key properties of 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid?
2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid has a molecular weight of 253.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclohexyl-C-methylcarbonimidoyl)heptanoic acid is sourced from PubChem (CID 23175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).