N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide

C31H57NO — CID 11351630

IUPACN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(33)32-27-26-30(5)24-20-23-29(4)22-19-21-28(2)3/h21,23,26H,6-20,22,24-25,27H2,1-5H3,(H,32,33)/b29-23+,30-26+
InChIKeyHZJRBUBZEOCCLH-GDHXXOHCSA-N
MW459.80 g/mol
LogP10.00
Rot. Bonds22

About N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide

N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide (PubChem CID 11351630) has the molecular formula C31H57NO and a molecular weight of 459.80 g/mol. Its IUPAC name is N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide.

Molecular Properties

Compound NameN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide
PubChem CID11351630
Molecular FormulaC31H57NO
Molecular Weight459.80 g/mol
Exact Mass459.44
IUPAC NameN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(33)32-27-26-30(5)24-20-23-29(4)22-19-21-28(2)3/h21,23,26H,6-20,22,24-25,27H2,1-5H3,(H,32,33)/b29-23+,30-26+
InChIKeyHZJRBUBZEOCCLH-GDHXXOHCSA-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'}

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Related Compounds

CID 6436363
CID 6436363
CID 66966
CID 66966
CID 6436436
CID 6436436
CID 6436063
CID 6436063
CID 5283394
CID 5283394
CID 51341857
CID 51341857
CID 16745071
CID 16745071
CID 5368041
CID 5368041
CID 6436065
CID 6436065
CID 5283391
CID 5283391
CID 5283399
CID 5283399
CID 5283428
CID 5283428

Frequently Asked Questions

What is the IUPAC name of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide?
The IUPAC name of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide (CID 11351630) is N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide.
What is the SMILES notation for N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide?
The canonical SMILES for N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide?
The InChIKey is HZJRBUBZEOCCLH-GDHXXOHCSA-N. The full InChI is InChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(33)32-27-26-30(5)24-20-23-29(4)22-19-21-28(2)3/h21,23,26H,6-20,22,24-25,27H2,1-5H3,(H,32,33)/b29-23+,30-26+.
What are the key properties of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide?
N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide 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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexadecanamide is sourced from PubChem (CID 11351630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).