(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide

C22H39NO — CID 139961916

IUPAC(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)23-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-
InChIKeyOVKXOJOORJIIOK-QNEBEIHSSA-N
MW333.56 g/mol
LogP6.49
Rot. Bonds13

About (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide

(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide (PubChem CID 139961916) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide.

Molecular Properties

Compound Name(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide
PubChem CID139961916
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)23-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-
InChIKeyOVKXOJOORJIIOK-QNEBEIHSSA-N
XLogP6.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide?
The IUPAC name of (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide (CID 139961916) is (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide.
What is the SMILES notation for (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide?
The canonical SMILES for (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(C)(C)C.
What is the InChIKey of (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide?
The InChIKey is OVKXOJOORJIIOK-QNEBEIHSSA-N. The full InChI is InChI=1S/C22H39NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)23-22(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-.
What are the key properties of (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide?
(9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide has a molecular weight of 333.56 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-N-tert-butyloctadeca-9,12,15-trienamide is sourced from PubChem (CID 139961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).