2-(butyliminomethyl)butanoic acid

C9H17NO2 — CID 91549350

IUPAC2-(butyliminomethyl)butanoic acid
SMILESCCCC/N=C/C(CC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-6-10-7-8(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+
InChIKeyVPKDLSFPDPRTDM-JXMROGBWSA-N
MW171.24 g/mol
LogP1.97
Rot. Bonds6

About 2-(butyliminomethyl)butanoic acid

2-(butyliminomethyl)butanoic acid (PubChem CID 91549350) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(butyliminomethyl)butanoic acid.

Molecular Properties

Compound Name2-(butyliminomethyl)butanoic acid
PubChem CID91549350
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(butyliminomethyl)butanoic acid
SMILESCCCC/N=C/C(CC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-6-10-7-8(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+
InChIKeyVPKDLSFPDPRTDM-JXMROGBWSA-N
XLogP1.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.97
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-Ethylimino-2-fluoro-2-methylbutanoic acid
CID 139492482
3-Ethylimino-2-methylpropanoic acid
CID 20309989
2-Methyl-3-methyliminopropanoic acid
CID 20430866
3-Butylimino-2-methylbutanoic acid
CID 23175595
2-Methyl-3-pentyliminobutanoic acid
CID 23175599
3-Hexylimino-2-methylbutanoic acid
CID 23175607
3-Butylimino-2-ethylbutanoic acid
CID 23175611
2-Ethyl-3-pentyliminobutanoic acid
CID 23175614
2-Methyl-3-propyliminopropanoic acid
CID 54224609
3-(Butoxymethylimino)-2-methylpropanoic acid
CID 54544314
2-(Tert-butyliminomethyl)butanoic acid
CID 56991441
2-(Methyliminomethyl)butanoic acid
CID 57044485

Frequently Asked Questions

What is the IUPAC name of 2-(butyliminomethyl)butanoic acid?
The IUPAC name of 2-(butyliminomethyl)butanoic acid (CID 91549350) is 2-(butyliminomethyl)butanoic acid.
What is the SMILES notation for 2-(butyliminomethyl)butanoic acid?
The canonical SMILES for 2-(butyliminomethyl)butanoic acid is CCCC/N=C/C(CC)C(=O)O.
What is the InChIKey of 2-(butyliminomethyl)butanoic acid?
The InChIKey is VPKDLSFPDPRTDM-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-6-10-7-8(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+.
What are the key properties of 2-(butyliminomethyl)butanoic acid?
2-(butyliminomethyl)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyliminomethyl)butanoic acid is sourced from PubChem (CID 91549350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).