[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate

C40H78N3O5P — CID 87580474

IUPAC[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(NC)(NC)NC
InChIInChI=1S/C40H78N3O5P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(44)47-49(46,40(41-3,42-4)43-5)48-39(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41-43H,6-19,24-37H2,1-5H3/b22-20-,23-21-
InChIKeyXVHZEAYCOPKART-YEUCEMRASA-N
MW712.05 g/mol
LogP11.61
Rot. Bonds36

About [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate

[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate (PubChem CID 87580474) has the molecular formula C40H78N3O5P and a molecular weight of 712.05 g/mol. Its IUPAC name is [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate
PubChem CID87580474
Molecular FormulaC40H78N3O5P
Molecular Weight712.05 g/mol
Exact Mass711.57
IUPAC Name[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(NC)(NC)NC
InChIInChI=1S/C40H78N3O5P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(44)47-49(46,40(41-3,42-4)43-5)48-39(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41-43H,6-19,24-37H2,1-5H3/b22-20-,23-21-
InChIKeyXVHZEAYCOPKART-YEUCEMRASA-N
XLogP11.61
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate?
The IUPAC name of [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate (CID 87580474) is [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate.
What is the SMILES notation for [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate?
The canonical SMILES for [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(NC)(NC)NC.
What is the InChIKey of [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate?
The InChIKey is XVHZEAYCOPKART-YEUCEMRASA-N. The full InChI is InChI=1S/C40H78N3O5P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(44)47-49(46,40(41-3,42-4)43-5)48-39(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41-43H,6-19,24-37H2,1-5H3/b22-20-,23-21-.
What are the key properties of [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate?
[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate has a molecular weight of 712.05 g/mol, XLogP of 11.61, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87580474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).