3-butylimino-2-ethylpentanoic acid

C11H21NO2 — CID 57031173

IUPAC3-butylimino-2-ethylpentanoic acid
SMILESCCCC/N=C(\CC)C(CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-7-8-12-10(6-3)9(5-2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+
InChIKeyVBKYYODKBROAIJ-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.75
Rot. Bonds7

About 3-butylimino-2-ethylpentanoic acid

3-butylimino-2-ethylpentanoic acid (PubChem CID 57031173) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-butylimino-2-ethylpentanoic acid.

Molecular Properties

Compound Name3-butylimino-2-ethylpentanoic acid
PubChem CID57031173
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-butylimino-2-ethylpentanoic acid
SMILESCCCC/N=C(\CC)C(CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-7-8-12-10(6-3)9(5-2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+
InChIKeyVBKYYODKBROAIJ-ZRDIBKRKSA-N
XLogP2.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.75
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
2-Isobutyliminocyclohexanecarboxylic acid
CID 129811907
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
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

Frequently Asked Questions

What is the IUPAC name of 3-butylimino-2-ethylpentanoic acid?
The IUPAC name of 3-butylimino-2-ethylpentanoic acid (CID 57031173) is 3-butylimino-2-ethylpentanoic acid.
What is the SMILES notation for 3-butylimino-2-ethylpentanoic acid?
The canonical SMILES for 3-butylimino-2-ethylpentanoic acid is CCCC/N=C(\CC)C(CC)C(=O)O.
What is the InChIKey of 3-butylimino-2-ethylpentanoic acid?
The InChIKey is VBKYYODKBROAIJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-7-8-12-10(6-3)9(5-2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+.
What are the key properties of 3-butylimino-2-ethylpentanoic acid?
3-butylimino-2-ethylpentanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-2-ethylpentanoic acid is sourced from PubChem (CID 57031173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).