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

C12H23NO2 — CID 23175551

IUPAC2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
SMILESCCCCC/N=C(\C)C(CCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-7-9-13-10(3)11(8-5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKBUIOOBTXFBMKY-JLHYYAGUSA-N
MW213.32 g/mol
LogP3.14
Rot. Bonds8

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

2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid (PubChem CID 23175551) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid.

Molecular Properties

Compound Name2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
PubChem CID23175551
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
SMILESCCCCC/N=C(\C)C(CCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-7-9-13-10(3)11(8-5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKBUIOOBTXFBMKY-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-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid?
The IUPAC name of 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid (CID 23175551) is 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid.
What is the SMILES notation for 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid?
The canonical SMILES for 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid is CCCCC/N=C(\C)C(CCC)C(=O)O.
What is the InChIKey of 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid?
The InChIKey is KBUIOOBTXFBMKY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-9-13-10(3)11(8-5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+.
What are the key properties of 2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid?
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic 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-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid is sourced from PubChem (CID 23175551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).