N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide

C22H39NO2 — CID 86161485

IUPACN-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide
SMILESCCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C
InChIInChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25)
InChIKeyJRGUHFYJVNNNIQ-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.75
Rot. Bonds16

About N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide

N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide (PubChem CID 86161485) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide
PubChem CID86161485
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC NameN-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide
SMILESCCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C
InChIInChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25)
InChIKeyJRGUHFYJVNNNIQ-UHFFFAOYSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide?
The IUPAC name of N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide (CID 86161485) is N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide.
What is the SMILES notation for N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide?
The canonical SMILES for N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide is CCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide?
The InChIKey is JRGUHFYJVNNNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25).
What are the key properties of N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide?
N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide has a molecular weight of 349.56 g/mol, XLogP of 5.75, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide is sourced from PubChem (CID 86161485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).