(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide

C38H68N2O2 — CID 72941506

IUPAC(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b13-11-,14-12-,19-17-,20-18-
InChIKeySRGYBLJHKNFHPU-MAZCIEHSSA-N
MW584.97 g/mol
LogP10.85
Rot. Bonds31

About (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide (PubChem CID 72941506) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide
PubChem CID72941506
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b13-11-,14-12-,19-17-,20-18-
InChIKeySRGYBLJHKNFHPU-MAZCIEHSSA-N
XLogP10.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 510.85
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 (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide (CID 72941506) is (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide?
The InChIKey is SRGYBLJHKNFHPU-MAZCIEHSSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide has a molecular weight of 584.97 g/mol, XLogP of 10.85, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 72941506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).