2-(propyliminomethyl)pentanoic acid

C9H17NO2 — CID 123697100

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

About 2-(propyliminomethyl)pentanoic acid

2-(propyliminomethyl)pentanoic acid (PubChem CID 123697100) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(propyliminomethyl)pentanoic acid.

Molecular Properties

Compound Name2-(propyliminomethyl)pentanoic acid
PubChem CID123697100
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(propyliminomethyl)pentanoic acid
SMILESCCC/N=C/C(CCC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-8(9(11)12)7-10-6-4-2/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+
InChIKeyRFGAYKZRXSDLSB-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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175620
3-Ethyl-2-methanimidoylpentanoic acid
CID 53650003
2-Methanimidoyl-4-methylpentanoic acid
CID 54087915
5-Imino-4-methylpentanoic acid
CID 54444861
2-(Tert-butyliminomethyl)butanoic acid
CID 56991441
3-Butylimino-2-ethylpentanoic acid
CID 57031173
2-(Methyliminomethyl)butanoic acid
CID 57044485
4,4-Dimethyl-2-(methyliminomethyl)pentanoic acid
CID 57083214
2-Methyl-3-methyliminopentanoic acid
CID 57232250
3-Butylimino-2-methylpentanoic acid
CID 57245045
2-(Hydroxyiminomethyl)pentanoic acid
CID 86743930

Frequently Asked Questions

What is the IUPAC name of 2-(propyliminomethyl)pentanoic acid?
The IUPAC name of 2-(propyliminomethyl)pentanoic acid (CID 123697100) is 2-(propyliminomethyl)pentanoic acid.
What is the SMILES notation for 2-(propyliminomethyl)pentanoic acid?
The canonical SMILES for 2-(propyliminomethyl)pentanoic acid is CCC/N=C/C(CCC)C(=O)O.
What is the InChIKey of 2-(propyliminomethyl)pentanoic acid?
The InChIKey is RFGAYKZRXSDLSB-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-8(9(11)12)7-10-6-4-2/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+.
What are the key properties of 2-(propyliminomethyl)pentanoic acid?
2-(propyliminomethyl)pentanoic 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-(propyliminomethyl)pentanoic acid is sourced from PubChem (CID 123697100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).