1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol

C49H88O8S2 — CID 155122308

IUPAC1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COC(COc1cccc(OCC(CSCCCCCCCCCCCCC)OCC(O)COCC=C)c1)CSCCCCCCCCCCCC
InChIInChI=1S/C49H88O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-34-59-43-49(55-39-45(51)37-53-32-8-4)41-57-47-30-28-29-46(35-47)56-40-48(54-38-44(50)36-52-31-7-3)42-58-33-26-24-22-20-18-16-14-12-10-6-2/h7-8,28-30,35,44-45,48-51H,3-6,9-27,31-34,36-43H2,1-2H3
InChIKeyFLBZKQHULVMNHT-UHFFFAOYSA-N
MW869.37 g/mol
LogP12.04
Rot. Bonds47

About 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol

1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol (PubChem CID 155122308) has the molecular formula C49H88O8S2 and a molecular weight of 869.37 g/mol. Its IUPAC name is 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
PubChem CID155122308
Molecular FormulaC49H88O8S2
Molecular Weight869.37 g/mol
Exact Mass868.59
IUPAC Name1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COC(COc1cccc(OCC(CSCCCCCCCCCCCCC)OCC(O)COCC=C)c1)CSCCCCCCCCCCCC
InChIInChI=1S/C49H88O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-34-59-43-49(55-39-45(51)37-53-32-8-4)41-57-47-30-28-29-46(35-47)56-40-48(54-38-44(50)36-52-31-7-3)42-58-33-26-24-22-20-18-16-14-12-10-6-2/h7-8,28-30,35,44-45,48-51H,3-6,9-27,31-34,36-43H2,1-2H3
InChIKeyFLBZKQHULVMNHT-UHFFFAOYSA-N
XLogP12.04
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.37
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
CID 164786169
dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
CID 159724457
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol
CID 155122482
1-[1-[1-[3-[2-[2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]hexadecoxy]hexadecoxy]phenoxy]hexadecan-2-yloxy]hexadecan-2-yloxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
CID 138553460
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
CID 91569864
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590

Frequently Asked Questions

What is the IUPAC name of 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol (CID 155122308) is 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COC(COc1cccc(OCC(CSCCCCCCCCCCCCC)OCC(O)COCC=C)c1)CSCCCCCCCCCCCC.
What is the InChIKey of 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?
The InChIKey is FLBZKQHULVMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-34-59-43-49(55-39-45(51)37-53-32-8-4)41-57-47-30-28-29-46(35-47)56-40-48(54-38-44(50)36-52-31-7-3)42-58-33-26-24-22-20-18-16-14-12-10-6-2/h7-8,28-30,35,44-45,48-51H,3-6,9-27,31-34,36-43H2,1-2H3.
What are the key properties of 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?
1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol has a molecular weight of 869.37 g/mol, XLogP of 12.04, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 155122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).