(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one

C23H35O3P3 — CID 88947855

IUPAC(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one
SMILESCC/C=C/CC(C#C/C=C/C=C/C(C/C=C/C/C=C/CCC(C)=O)OPP)OP
InChIInChI=1S/C23H35O3P3/c1-3-4-11-17-22(25-27)18-13-9-10-15-20-23(26-29-28)19-14-8-6-5-7-12-16-21(2)24/h4-5,7-11,14-15,20,22-23,29H,3,6,12,16-17,19,27-28H2,1-2H3/b7-5+,10-9+,11-4+,14-8+,20-15+
InChIKeyZIRLXXCOKKNEHZ-ZYMYHWRJSA-N
MW452.45 g/mol
LogP6.66
Rot. Bonds15

About (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one

(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one (PubChem CID 88947855) has the molecular formula C23H35O3P3 and a molecular weight of 452.45 g/mol. Its IUPAC name is (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one.

Molecular Properties

Compound Name(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one
PubChem CID88947855
Molecular FormulaC23H35O3P3
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one
SMILESCC/C=C/CC(C#C/C=C/C=C/C(C/C=C/C/C=C/CCC(C)=O)OPP)OP
InChIInChI=1S/C23H35O3P3/c1-3-4-11-17-22(25-27)18-13-9-10-15-20-23(26-29-28)19-14-8-6-5-7-12-16-21(2)24/h4-5,7-11,14-15,20,22-23,29H,3,6,12,16-17,19,27-28H2,1-2H3/b7-5+,10-9+,11-4+,14-8+,20-15+
InChIKeyZIRLXXCOKKNEHZ-ZYMYHWRJSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,16,20-hexaen-2-one
CID 90985797
(14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide
CID 170292286
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
CID 146681086
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoate
CID 122391315
14-hydroxy-7-methoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123664442
sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
CID 153310863
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
(1-deca-4,7-dienyl-8-phosphanyloxytetradeca-2,4,6-trienoxy)-phosphanylphosphane
CID 162284336
methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
CID 150190278
benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate
CID 170142435

Frequently Asked Questions

What is the IUPAC name of (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one?
The IUPAC name of (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one (CID 88947855) is (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one.
What is the SMILES notation for (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one?
The canonical SMILES for (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one is CC/C=C/CC(C#C/C=C/C=C/C(C/C=C/C/C=C/CCC(C)=O)OPP)OP.
What is the InChIKey of (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one?
The InChIKey is ZIRLXXCOKKNEHZ-ZYMYHWRJSA-N. The full InChI is InChI=1S/C23H35O3P3/c1-3-4-11-17-22(25-27)18-13-9-10-15-20-23(26-29-28)19-14-8-6-5-7-12-16-21(2)24/h4-5,7-11,14-15,20,22-23,29H,3,6,12,16-17,19,27-28H2,1-2H3/b7-5+,10-9+,11-4+,14-8+,20-15+.
What are the key properties of (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one?
(5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one has a molecular weight of 452.45 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,12E,14E,20E)-11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,20-pentaen-16-yn-2-one is sourced from PubChem (CID 88947855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).