3-hexan-2-ylimino-2-oxopropanoic acid

C9H15NO3 — CID 123728199

IUPAC3-hexan-2-ylimino-2-oxopropanoic acid
SMILESCCCCC(C)/N=C/C(=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-7(2)10-6-8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/b10-6+
InChIKeyVQZKWMXXQAQVDI-UXBLZVDNSA-N
MW185.22 g/mol
LogP1.29
Rot. Bonds6

About 3-hexan-2-ylimino-2-oxopropanoic acid

3-hexan-2-ylimino-2-oxopropanoic acid (PubChem CID 123728199) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-hexan-2-ylimino-2-oxopropanoic acid.

Molecular Properties

Compound Name3-hexan-2-ylimino-2-oxopropanoic acid
PubChem CID123728199
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-hexan-2-ylimino-2-oxopropanoic acid
SMILESCCCCC(C)/N=C/C(=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-7(2)10-6-8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/b10-6+
InChIKeyVQZKWMXXQAQVDI-UXBLZVDNSA-N
XLogP1.29
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-butylpropanedioic acid;dihydrochloride
CID 87134690
bis(hexan-2-amine);oxalic acid
CID 175216358
2-methylhexane;hydrochloride
CID 172797630
(2E,4E)-7-methylundeca-2,4-dienoic acid
CID 19761491
(E)-5-hydroxy-6-methyldec-3-en-2-one
CID 87292051
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
2-butyl-18-methylnonadecanoic acid
CID 22376972
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
calcium;hydride;2-methylhexanoic acid
CID 173227921
tributyl(carboxymethyl)phosphanium;hydrochloride
CID 87779051
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
oxalic acid;pentane
CID 158926498

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-ylimino-2-oxopropanoic acid?
The IUPAC name of 3-hexan-2-ylimino-2-oxopropanoic acid (CID 123728199) is 3-hexan-2-ylimino-2-oxopropanoic acid.
What is the SMILES notation for 3-hexan-2-ylimino-2-oxopropanoic acid?
The canonical SMILES for 3-hexan-2-ylimino-2-oxopropanoic acid is CCCCC(C)/N=C/C(=O)C(=O)O.
What is the InChIKey of 3-hexan-2-ylimino-2-oxopropanoic acid?
The InChIKey is VQZKWMXXQAQVDI-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-7(2)10-6-8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/b10-6+.
What are the key properties of 3-hexan-2-ylimino-2-oxopropanoic acid?
3-hexan-2-ylimino-2-oxopropanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-ylimino-2-oxopropanoic acid is sourced from PubChem (CID 123728199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).