2,2-bis[(Z)-octadec-9-enoyl]hexanediamide

C42H76N2O4 — CID 141037872

IUPAC2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCC(N)=O)(C(N)=O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45)42(41(44)48,37-33-36-40(43)47)39(46)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H2,43,47)(H2,44,48)/b19-17-,20-18-
InChIKeyLUGDJDOAFXOEON-CLFAGFIQSA-N
MW673.08 g/mol
LogP11.33
Rot. Bonds37

About 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide

2,2-bis[(Z)-octadec-9-enoyl]hexanediamide (PubChem CID 141037872) has the molecular formula C42H76N2O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide.

Molecular Properties

Compound Name2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
PubChem CID141037872
Molecular FormulaC42H76N2O4
Molecular Weight673.08 g/mol
Exact Mass672.58
IUPAC Name2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCC(N)=O)(C(N)=O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45)42(41(44)48,37-33-36-40(43)47)39(46)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H2,43,47)(H2,44,48)/b19-17-,20-18-
InChIKeyLUGDJDOAFXOEON-CLFAGFIQSA-N
XLogP11.33
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042
indigane;(Z)-octadec-9-enamide
CID 174921402
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
calcium;(Z)-octadec-9-enamide;carbonate
CID 87780196
ethanamine;(Z)-octadec-9-enamide
CID 174881781

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide?
The IUPAC name of 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide (CID 141037872) is 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide.
What is the SMILES notation for 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide?
The canonical SMILES for 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCC(N)=O)(C(N)=O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide?
The InChIKey is LUGDJDOAFXOEON-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45)42(41(44)48,37-33-36-40(43)47)39(46)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H2,43,47)(H2,44,48)/b19-17-,20-18-.
What are the key properties of 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide?
2,2-bis[(Z)-octadec-9-enoyl]hexanediamide has a molecular weight of 673.08 g/mol, XLogP of 11.33, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(Z)-octadec-9-enoyl]hexanediamide is sourced from PubChem (CID 141037872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).