1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)

C38H82O7 — CID 18958593

IUPAC1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C32H66O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h3-32H2,1-2H3;2*3-6H,1-2H2
InChIKeyFIJDYPCCYFALKS-UHFFFAOYSA-N
MW651.07 g/mol
LogP8.63
Rot. Bonds34

About 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)

1-hexadecoxyhexadecane;bis(propane-1,2,3-triol) (PubChem CID 18958593) has the molecular formula C38H82O7 and a molecular weight of 651.07 g/mol. Its IUPAC name is 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol).

Molecular Properties

Compound Name1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
PubChem CID18958593
Molecular FormulaC38H82O7
Molecular Weight651.07 g/mol
Exact Mass650.61
IUPAC Name1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C32H66O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h3-32H2,1-2H3;2*3-6H,1-2H2
InChIKeyFIJDYPCCYFALKS-UHFFFAOYSA-N
XLogP8.63
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-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-hexadecoxyhexadecane;bis(propane-1,2,3-triol)?
The IUPAC name of 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol) (CID 18958593) is 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol).
What is the SMILES notation for 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)?
The canonical SMILES for 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)?
The InChIKey is FIJDYPCCYFALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h3-32H2,1-2H3;2*3-6H,1-2H2.
What are the key properties of 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)?
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol) has a molecular weight of 651.07 g/mol, XLogP of 8.63, 34 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxyhexadecane;bis(propane-1,2,3-triol) is sourced from PubChem (CID 18958593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).