3-(butoxymethylimino)-2-methylpropanoic acid

C9H17NO3 — CID 54544314

IUPAC3-(butoxymethylimino)-2-methylpropanoic acid
SMILESCCCCOCN=CC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-13-7-10-6-8(2)9(11)12/h6,8H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyZFMDFSLJTWVDRK-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.55
Rot. Bonds7

About 3-(butoxymethylimino)-2-methylpropanoic acid

3-(butoxymethylimino)-2-methylpropanoic acid (PubChem CID 54544314) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(butoxymethylimino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(butoxymethylimino)-2-methylpropanoic acid
PubChem CID54544314
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(butoxymethylimino)-2-methylpropanoic acid
SMILESCCCCOCN=CC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-13-7-10-6-8(2)9(11)12/h6,8H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyZFMDFSLJTWVDRK-UHFFFAOYSA-N
XLogP1.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-Ethoxycarbonylimino-2-methylpropanoic acid
CID 53653054
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
2-[(4-Methoxy-3-methylbutylidene)amino]acetic acid
CID 87580006
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
2-(Butyliminomethyl)butanoic acid
CID 91549350

Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethylimino)-2-methylpropanoic acid?
The IUPAC name of 3-(butoxymethylimino)-2-methylpropanoic acid (CID 54544314) is 3-(butoxymethylimino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(butoxymethylimino)-2-methylpropanoic acid?
The canonical SMILES for 3-(butoxymethylimino)-2-methylpropanoic acid is CCCCOCN=CC(C)C(=O)O.
What is the InChIKey of 3-(butoxymethylimino)-2-methylpropanoic acid?
The InChIKey is ZFMDFSLJTWVDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-13-7-10-6-8(2)9(11)12/h6,8H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of 3-(butoxymethylimino)-2-methylpropanoic acid?
3-(butoxymethylimino)-2-methylpropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethylimino)-2-methylpropanoic acid is sourced from PubChem (CID 54544314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).