2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide

C38H68N2O2 — CID 20839564

IUPAC2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CCC(CCCCCC/C=C\C/C=C\CCCCC)C(N)=O)C(N)=O
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(37(39)41)33-34-36(38(40)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36H,3-10,15-16,21-34H2,1-2H3,(H2,39,41)(H2,40,42)/b13-11-,14-12-,19-17-,20-18-
InChIKeyZTTYTPZOGWXEQT-MAZCIEHSSA-N
MW584.97 g/mol
LogP10.82
Rot. Bonds31

About 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide

2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide (PubChem CID 20839564) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide.

Molecular Properties

Compound Name2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide
PubChem CID20839564
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CCC(CCCCCC/C=C\C/C=C\CCCCC)C(N)=O)C(N)=O
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(37(39)41)33-34-36(38(40)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36H,3-10,15-16,21-34H2,1-2H3,(H2,39,41)(H2,40,42)/b13-11-,14-12-,19-17-,20-18-
InChIKeyZTTYTPZOGWXEQT-MAZCIEHSSA-N
XLogP10.82
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide?
The IUPAC name of 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide (CID 20839564) is 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide.
What is the SMILES notation for 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide?
The canonical SMILES for 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide is CCCCC/C=C\C/C=C\CCCCCCC(CCC(CCCCCC/C=C\C/C=C\CCCCC)C(N)=O)C(N)=O.
What is the InChIKey of 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide?
The InChIKey is ZTTYTPZOGWXEQT-MAZCIEHSSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(37(39)41)33-34-36(38(40)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36H,3-10,15-16,21-34H2,1-2H3,(H2,39,41)(H2,40,42)/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide?
2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide has a molecular weight of 584.97 g/mol, XLogP of 10.82, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(7Z,10Z)-hexadeca-7,10-dienyl]hexanediamide is sourced from PubChem (CID 20839564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).