2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one

C21H39NO2 — CID 122676925

IUPAC2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one
SMILESCC(C)C(=O)CCCCCC/C=N/CCCCCCC(=O)C(C)C
InChIInChI=1S/C21H39NO2/c1-18(2)20(23)14-10-6-5-8-12-16-22-17-13-9-7-11-15-21(24)19(3)4/h16,18-19H,5-15,17H2,1-4H3/b22-16+
InChIKeyFDCWWRAMEVPJAR-CJLVFECKSA-N
MW337.55 g/mol
LogP5.80
Rot. Bonds16

About 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one

2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one (PubChem CID 122676925) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one.

Molecular Properties

Compound Name2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one
PubChem CID122676925
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one
SMILESCC(C)C(=O)CCCCCC/C=N/CCCCCCC(=O)C(C)C
InChIInChI=1S/C21H39NO2/c1-18(2)20(23)14-10-6-5-8-12-16-22-17-13-9-7-11-15-21(24)19(3)4/h16,18-19H,5-15,17H2,1-4H3/b22-16+
InChIKeyFDCWWRAMEVPJAR-CJLVFECKSA-N
XLogP5.80
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one?
The IUPAC name of 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one (CID 122676925) is 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one.
What is the SMILES notation for 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one?
The canonical SMILES for 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one is CC(C)C(=O)CCCCCC/C=N/CCCCCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one?
The InChIKey is FDCWWRAMEVPJAR-CJLVFECKSA-N. The full InChI is InChI=1S/C21H39NO2/c1-18(2)20(23)14-10-6-5-8-12-16-22-17-13-9-7-11-15-21(24)19(3)4/h16,18-19H,5-15,17H2,1-4H3/b22-16+.
What are the key properties of 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one?
2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one has a molecular weight of 337.55 g/mol, XLogP of 5.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(8-methyl-7-oxononyl)iminodecan-3-one is sourced from PubChem (CID 122676925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).