1-octadecoxyoctadecane;propane-1,2,3-triol

C39H82O4 — CID 22182873

IUPAC1-octadecoxyoctadecane;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C36H74O.C3H8O3/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;4-1-3(6)2-5/h3-36H2,1-2H3;3-6H,1-2H2
InChIKeyXDIBWBBMRSVZOO-UHFFFAOYSA-N
MW615.08 g/mol
LogP11.86
Rot. Bonds36

About 1-octadecoxyoctadecane;propane-1,2,3-triol

1-octadecoxyoctadecane;propane-1,2,3-triol (PubChem CID 22182873) has the molecular formula C39H82O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is 1-octadecoxyoctadecane;propane-1,2,3-triol.

Molecular Properties

Compound Name1-octadecoxyoctadecane;propane-1,2,3-triol
PubChem CID22182873
Molecular FormulaC39H82O4
Molecular Weight615.08 g/mol
Exact Mass614.62
IUPAC Name1-octadecoxyoctadecane;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C36H74O.C3H8O3/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;4-1-3(6)2-5/h3-36H2,1-2H3;3-6H,1-2H2
InChIKeyXDIBWBBMRSVZOO-UHFFFAOYSA-N
XLogP11.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxyoctadecane;propane-1,2,3-triol?
The IUPAC name of 1-octadecoxyoctadecane;propane-1,2,3-triol (CID 22182873) is 1-octadecoxyoctadecane;propane-1,2,3-triol.
What is the SMILES notation for 1-octadecoxyoctadecane;propane-1,2,3-triol?
The canonical SMILES for 1-octadecoxyoctadecane;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.OCC(O)CO.
What is the InChIKey of 1-octadecoxyoctadecane;propane-1,2,3-triol?
The InChIKey is XDIBWBBMRSVZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O.C3H8O3/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;4-1-3(6)2-5/h3-36H2,1-2H3;3-6H,1-2H2.
What are the key properties of 1-octadecoxyoctadecane;propane-1,2,3-triol?
1-octadecoxyoctadecane;propane-1,2,3-triol has a molecular weight of 615.08 g/mol, XLogP of 11.86, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxyoctadecane;propane-1,2,3-triol is sourced from PubChem (CID 22182873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).