hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol

C32H59O5PS — CID 159802693

IUPAChexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol
SMILESC.C#CC#CC#C.CCCCCCCCCCCCCCCC(=O)CCCCCCCOP(O)(=S)OC.CO
InChIInChI=1S/C24H49O4PS.C6H2.CH4O.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24(25)22-19-16-14-17-20-23-28-29(26,30)27-2;1-3-5-6-4-2;1-2;/h3-23H2,1-2H3,(H,26,30);1-2H;2H,1H3;1H4
InChIKeyNJZLTXPLUDHHJX-UHFFFAOYSA-N
MW586.86 g/mol
LogP8.76
Rot. Bonds24

About hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol

hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol (PubChem CID 159802693) has the molecular formula C32H59O5PS and a molecular weight of 586.86 g/mol. Its IUPAC name is hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol.

Molecular Properties

Compound Namehexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol
PubChem CID159802693
Molecular FormulaC32H59O5PS
Molecular Weight586.86 g/mol
Exact Mass586.38
IUPAC Namehexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol
SMILESC.C#CC#CC#C.CCCCCCCCCCCCCCCC(=O)CCCCCCCOP(O)(=S)OC.CO
InChIInChI=1S/C24H49O4PS.C6H2.CH4O.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24(25)22-19-16-14-17-20-23-28-29(26,30)27-2;1-3-5-6-4-2;1-2;/h3-23H2,1-2H3,(H,26,30);1-2H;2H,1H3;1H4
InChIKeyNJZLTXPLUDHHJX-UHFFFAOYSA-N
XLogP8.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butoxy-hexoxy-hydroxy-sulfanylidene-λ5-phosphane
CID 89235788
12-[hydroxy(methoxy)phosphinothioyl]oxydodecan-1-ol
CID 123445050
1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxydocosan-5-one
CID 170416262
sodium;hydride;[hydroxy(methoxy)phosphinothioyl] dodecanoate
CID 174913786
octacosan-8-one
CID 86052342
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentacosan-7-one
CID 54551687
[hexoxy(hydroxy)phosphinothioyl]oxy dihydrogen phosphate
CID 88808083

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol?
The IUPAC name of hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol (CID 159802693) is hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol.
What is the SMILES notation for hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol?
The canonical SMILES for hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol is C.C#CC#CC#C.CCCCCCCCCCCCCCCC(=O)CCCCCCCOP(O)(=S)OC.CO.
What is the InChIKey of hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol?
The InChIKey is NJZLTXPLUDHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49O4PS.C6H2.CH4O.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24(25)22-19-16-14-17-20-23-28-29(26,30)27-2;1-3-5-6-4-2;1-2;/h3-23H2,1-2H3,(H,26,30);1-2H;2H,1H3;1H4.
What are the key properties of hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol?
hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol has a molecular weight of 586.86 g/mol, XLogP of 8.76, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-triyne;1-[hydroxy(methoxy)phosphinothioyl]oxytricosan-8-one;methane;methanol is sourced from PubChem (CID 159802693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).