1-dodecoxydodecane;decakis(propane-1,2,3-triol)

C54H130O31 — CID 18779938

IUPAC1-dodecoxydodecane;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.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/C24H50O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h3-24H2,1-2H3;10*3-6H,1-2H2
InChIKeyILKKJUCDIACUKQ-UHFFFAOYSA-N
MW1275.60 g/mol
LogP-7.84
Rot. Bonds42

About 1-dodecoxydodecane;decakis(propane-1,2,3-triol)

1-dodecoxydodecane;decakis(propane-1,2,3-triol) (PubChem CID 18779938) has the molecular formula C54H130O31 and a molecular weight of 1275.60 g/mol. Its IUPAC name is 1-dodecoxydodecane;decakis(propane-1,2,3-triol).

Molecular Properties

Compound Name1-dodecoxydodecane;decakis(propane-1,2,3-triol)
PubChem CID18779938
Molecular FormulaC54H130O31
Molecular Weight1275.60 g/mol
Exact Mass1274.86
IUPAC Name1-dodecoxydodecane;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.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/C24H50O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h3-24H2,1-2H3;10*3-6H,1-2H2
InChIKeyILKKJUCDIACUKQ-UHFFFAOYSA-N
XLogP-7.84
TPSA616.13 Ų
H-Bond Donors30
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.60
LogP ≤ 5-7.84
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Related Compounds

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-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
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-dodecoxydodecane;decakis(propane-1,2,3-triol)?
The IUPAC name of 1-dodecoxydodecane;decakis(propane-1,2,3-triol) (CID 18779938) is 1-dodecoxydodecane;decakis(propane-1,2,3-triol).
What is the SMILES notation for 1-dodecoxydodecane;decakis(propane-1,2,3-triol)?
The canonical SMILES for 1-dodecoxydodecane;decakis(propane-1,2,3-triol) is CCCCCCCCCCCCOCCCCCCCCCCCC.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-dodecoxydodecane;decakis(propane-1,2,3-triol)?
The InChIKey is ILKKJUCDIACUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.10C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;10*4-1-3(6)2-5/h3-24H2,1-2H3;10*3-6H,1-2H2.
What are the key properties of 1-dodecoxydodecane;decakis(propane-1,2,3-triol)?
1-dodecoxydodecane;decakis(propane-1,2,3-triol) has a molecular weight of 1275.60 g/mol, XLogP of -7.84, 42 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;decakis(propane-1,2,3-triol) is sourced from PubChem (CID 18779938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).