3-formylimino-4-methyldecanoic acid

C12H21NO3 — CID 143357072

IUPAC3-formylimino-4-methyldecanoic acid
SMILESCCCCCCC(C)/C(CC(=O)O)=N/C=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-7-10(2)11(13-9-14)8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/b13-11+
InChIKeyZJKIYSFYEYGPFR-ACCUITESSA-N
MW227.30 g/mol
LogP2.66
Rot. Bonds9

About 3-formylimino-4-methyldecanoic acid

3-formylimino-4-methyldecanoic acid (PubChem CID 143357072) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-formylimino-4-methyldecanoic acid.

Molecular Properties

Compound Name3-formylimino-4-methyldecanoic acid
PubChem CID143357072
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-formylimino-4-methyldecanoic acid
SMILESCCCCCCC(C)/C(CC(=O)O)=N/C=O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-7-10(2)11(13-9-14)8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/b13-11+
InChIKeyZJKIYSFYEYGPFR-ACCUITESSA-N
XLogP2.66
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formylimino-4-methyldecanoic acid?
The IUPAC name of 3-formylimino-4-methyldecanoic acid (CID 143357072) is 3-formylimino-4-methyldecanoic acid.
What is the SMILES notation for 3-formylimino-4-methyldecanoic acid?
The canonical SMILES for 3-formylimino-4-methyldecanoic acid is CCCCCCC(C)/C(CC(=O)O)=N/C=O.
What is the InChIKey of 3-formylimino-4-methyldecanoic acid?
The InChIKey is ZJKIYSFYEYGPFR-ACCUITESSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-5-6-7-10(2)11(13-9-14)8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/b13-11+.
What are the key properties of 3-formylimino-4-methyldecanoic acid?
3-formylimino-4-methyldecanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylimino-4-methyldecanoic acid is sourced from PubChem (CID 143357072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).