tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite

C54H99O3P — CID 88726747

IUPACtris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOP(OCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C54H99O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyVDKBJYSHWCQUJS-BBWANDEASA-N
MW827.36 g/mol
LogP19.70
Rot. Bonds48

About tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite

tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite (PubChem CID 88726747) has the molecular formula C54H99O3P and a molecular weight of 827.36 g/mol. Its IUPAC name is tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite.

Molecular Properties

Compound Nametris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
PubChem CID88726747
Molecular FormulaC54H99O3P
Molecular Weight827.36 g/mol
Exact Mass826.73
IUPAC Nametris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOP(OCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C54H99O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyVDKBJYSHWCQUJS-BBWANDEASA-N
XLogP19.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.36
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
triheptadecyl phosphite
CID 23435031
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
18-hydroperoxyoctadeca-6,9-diene
CID 54146645
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
hexadeca-3,6,9-triene
CID 56627141
docosa-4,7,11-triene
CID 141035180

Frequently Asked Questions

What is the IUPAC name of tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite?
The IUPAC name of tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite (CID 88726747) is tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite.
What is the SMILES notation for tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite?
The canonical SMILES for tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite is CCCCC/C=C\C/C=C\CCCCCCCCOP(OCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite?
The InChIKey is VDKBJYSHWCQUJS-BBWANDEASA-N. The full InChI is InChI=1S/C54H99O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.
What are the key properties of tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite?
tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite has a molecular weight of 827.36 g/mol, XLogP of 19.70, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite is sourced from PubChem (CID 88726747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).