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

C12H23NO2 — CID 23175577

IUPAC2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
SMILESCCCC/N=C(\C)C(CCCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-8-11(12(14)15)10(3)13-9-7-5-2/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKGQASFAECVMEJU-JLHYYAGUSA-N
MW213.32 g/mol
LogP3.14
Rot. Bonds8

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

2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid (PubChem CID 23175577) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid.

Molecular Properties

Compound Name2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
PubChem CID23175577
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
SMILESCCCC/N=C(\C)C(CCCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-8-11(12(14)15)10(3)13-9-7-5-2/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKGQASFAECVMEJU-JLHYYAGUSA-N
XLogP3.14
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.14
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-butyl-C-methylcarbonimidoyl)hexanoic acid?
The IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid (CID 23175577) is 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid.
What is the SMILES notation for 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid?
The canonical SMILES for 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid is CCCC/N=C(\C)C(CCCC)C(=O)O.
What is the InChIKey of 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid?
The InChIKey is KGQASFAECVMEJU-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-8-11(12(14)15)10(3)13-9-7-5-2/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+.
What are the key properties of 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid?
2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid is sourced from PubChem (CID 23175577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).