1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)

C66H150O31 — CID 173155242

IUPAC1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H70O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;10*3-6H,1-2H2
InChIKeyOYMCSXLIMJRFBS-UHFFFAOYSA-N
MW1439.89 g/mol
LogP-3.60
Rot. Bonds52

About 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)

1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol) (PubChem CID 173155242) has the molecular formula C66H150O31 and a molecular weight of 1439.89 g/mol. Its IUPAC name is 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol).

Molecular Properties

Compound Name1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
PubChem CID173155242
Molecular FormulaC66H150O31
Molecular Weight1439.89 g/mol
Exact Mass1439.02
IUPAC Name1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H70O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;10*3-6H,1-2H2
InChIKeyOYMCSXLIMJRFBS-UHFFFAOYSA-N
XLogP-3.60
TPSA616.13 Ų
H-Bond Donors30
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.89
LogP ≤ 5-3.60
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1031

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

(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)?
The IUPAC name of 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol) (CID 173155242) is 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol).
What is the SMILES notation for 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)?
The canonical SMILES for 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol) is CCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)?
The InChIKey is OYMCSXLIMJRFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;10*3-6H,1-2H2.
What are the key properties of 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)?
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol) has a molecular weight of 1439.89 g/mol, XLogP of -3.60, 52 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol) is sourced from PubChem (CID 173155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).