azane;[(Z)-octadec-9-enoyl] octadec-9-enoate

C36H69NO3 — CID 134587557

IUPACazane;[(Z)-octadec-9-enoyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C36H66O3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-34H2,1-2H3;1H3/b19-17-,20-18?;
InChIKeyYBPUCJYMANORAS-RZWGDHLJSA-N
MW563.95 g/mol
LogP12.29
Rot. Bonds30

About azane;[(Z)-octadec-9-enoyl] octadec-9-enoate

azane;[(Z)-octadec-9-enoyl] octadec-9-enoate (PubChem CID 134587557) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is azane;[(Z)-octadec-9-enoyl] octadec-9-enoate.

Molecular Properties

Compound Nameazane;[(Z)-octadec-9-enoyl] octadec-9-enoate
PubChem CID134587557
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC Nameazane;[(Z)-octadec-9-enoyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C36H66O3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-34H2,1-2H3;1H3/b19-17-,20-18?;
InChIKeyYBPUCJYMANORAS-RZWGDHLJSA-N
XLogP12.29
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 512.29
H-Bond Donors ≤ 51
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

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
acetyl (Z)-octadec-9-enoate
CID 11174744
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330

Frequently Asked Questions

What is the IUPAC name of azane;[(Z)-octadec-9-enoyl] octadec-9-enoate?
The IUPAC name of azane;[(Z)-octadec-9-enoyl] octadec-9-enoate (CID 134587557) is azane;[(Z)-octadec-9-enoyl] octadec-9-enoate.
What is the SMILES notation for azane;[(Z)-octadec-9-enoyl] octadec-9-enoate?
The canonical SMILES for azane;[(Z)-octadec-9-enoyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.N.
What is the InChIKey of azane;[(Z)-octadec-9-enoyl] octadec-9-enoate?
The InChIKey is YBPUCJYMANORAS-RZWGDHLJSA-N. The full InChI is InChI=1S/C36H66O3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-34H2,1-2H3;1H3/b19-17-,20-18?;.
What are the key properties of azane;[(Z)-octadec-9-enoyl] octadec-9-enoate?
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate has a molecular weight of 563.95 g/mol, XLogP of 12.29, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(Z)-octadec-9-enoyl] octadec-9-enoate is sourced from PubChem (CID 134587557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).