N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide

C31H57NO — CID 73072469

IUPACN-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-31(33)27-30(5)25-21-24-29(4)23-20-22-28(2)3/h22,24,27H,6-21,23,25-26H2,1-5H3,(H,32,33)
InChIKeyGEBKDIJHSMYJDD-UHFFFAOYSA-N
MW459.80 g/mol
LogP10.00
Rot. Bonds22

About N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide

N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 73072469) has the molecular formula C31H57NO and a molecular weight of 459.80 g/mol. Its IUPAC name is N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound NameN-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID73072469
Molecular FormulaC31H57NO
Molecular Weight459.80 g/mol
Exact Mass459.44
IUPAC NameN-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-31(33)27-30(5)25-21-24-29(4)23-20-22-28(2)3/h22,24,27H,6-21,23,25-26H2,1-5H3,(H,32,33)
InChIKeyGEBKDIJHSMYJDD-UHFFFAOYSA-N
XLogP10.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 510.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-isobutyl-2E,4Z-octadecadienoyl amine
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CID 14188011
(E)-N-Isobutyldec-2-enamide
CID 11031534
Acetamide, N-oleyl-
CID 5961270
Herculin
CID 5318023
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Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 73072469) is N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide is CCCCCCCCCCCCCCCCNC(=O)C=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is GEBKDIJHSMYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-31(33)27-30(5)25-21-24-29(4)23-20-22-28(2)3/h22,24,27H,6-21,23,25-26H2,1-5H3,(H,32,33).
What are the key properties of N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide?
N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 459.80 g/mol, XLogP of 10.00, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 73072469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).