1,1-didodecoxypropane-1,2,3-triol

C27H56O5 — CID 139979084

IUPAC1,1-didodecoxypropane-1,2,3-triol
SMILESCCCCCCCCCCCCOC(O)(OCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(30,26(29)25-28)32-24-22-20-18-16-14-12-10-8-6-4-2/h26,28-30H,3-25H2,1-2H3
InChIKeyOSJSKHDAYWBVST-UHFFFAOYSA-N
MW460.74 g/mol
LogP6.86
Rot. Bonds26

About 1,1-didodecoxypropane-1,2,3-triol

1,1-didodecoxypropane-1,2,3-triol (PubChem CID 139979084) has the molecular formula C27H56O5 and a molecular weight of 460.74 g/mol. Its IUPAC name is 1,1-didodecoxypropane-1,2,3-triol.

Molecular Properties

Compound Name1,1-didodecoxypropane-1,2,3-triol
PubChem CID139979084
Molecular FormulaC27H56O5
Molecular Weight460.74 g/mol
Exact Mass460.41
IUPAC Name1,1-didodecoxypropane-1,2,3-triol
SMILESCCCCCCCCCCCCOC(O)(OCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(30,26(29)25-28)32-24-22-20-18-16-14-12-10-8-6-4-2/h26,28-30H,3-25H2,1-2H3
InChIKeyOSJSKHDAYWBVST-UHFFFAOYSA-N
XLogP6.86
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1-dibutoxypropane-1,2,3-triol
CID 91123285
3-octoxy-3-octylundecane-1,2-diol
CID 175293124
2-hexoxypropane-1,2-diol
CID 87299743
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
azane;2-dodecoxypropan-2-ol
CID 87960511
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
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-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873

Frequently Asked Questions

What is the IUPAC name of 1,1-didodecoxypropane-1,2,3-triol?
The IUPAC name of 1,1-didodecoxypropane-1,2,3-triol (CID 139979084) is 1,1-didodecoxypropane-1,2,3-triol.
What is the SMILES notation for 1,1-didodecoxypropane-1,2,3-triol?
The canonical SMILES for 1,1-didodecoxypropane-1,2,3-triol is CCCCCCCCCCCCOC(O)(OCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 1,1-didodecoxypropane-1,2,3-triol?
The InChIKey is OSJSKHDAYWBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(30,26(29)25-28)32-24-22-20-18-16-14-12-10-8-6-4-2/h26,28-30H,3-25H2,1-2H3.
What are the key properties of 1,1-didodecoxypropane-1,2,3-triol?
1,1-didodecoxypropane-1,2,3-triol has a molecular weight of 460.74 g/mol, XLogP of 6.86, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-didodecoxypropane-1,2,3-triol is sourced from PubChem (CID 139979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).