12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol

C27H58O6 — CID 86594790

IUPAC12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
SMILESOCC(O)CO.OCCCCCCCCCCCCOCCCCCCCCCCCCO
InChIInChI=1S/C24H50O3.C3H8O3/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26;4-1-3(6)2-5/h25-26H,1-24H2;3-6H,1-2H2
InChIKeyJRCPPSBWNNOCCQ-UHFFFAOYSA-N
MW478.76 g/mol
LogP5.12
Rot. Bonds26

About 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol

12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol (PubChem CID 86594790) has the molecular formula C27H58O6 and a molecular weight of 478.76 g/mol. Its IUPAC name is 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol.

Molecular Properties

Compound Name12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
PubChem CID86594790
Molecular FormulaC27H58O6
Molecular Weight478.76 g/mol
Exact Mass478.42
IUPAC Name12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
SMILESOCC(O)CO.OCCCCCCCCCCCCOCCCCCCCCCCCCO
InChIInChI=1S/C24H50O3.C3H8O3/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26;4-1-3(6)2-5/h25-26H,1-24H2;3-6H,1-2H2
InChIKeyJRCPPSBWNNOCCQ-UHFFFAOYSA-N
XLogP5.12
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
2-(2-hydroxyethoxy)ethanol;propane-1,3-diol;propane-1,2,3-triol
CID 161125126
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
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-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516

Frequently Asked Questions

What is the IUPAC name of 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol?
The IUPAC name of 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol (CID 86594790) is 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol.
What is the SMILES notation for 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol?
The canonical SMILES for 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol is OCC(O)CO.OCCCCCCCCCCCCOCCCCCCCCCCCCO.
What is the InChIKey of 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol?
The InChIKey is JRCPPSBWNNOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3.C3H8O3/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26;4-1-3(6)2-5/h25-26H,1-24H2;3-6H,1-2H2.
What are the key properties of 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol?
12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol has a molecular weight of 478.76 g/mol, XLogP of 5.12, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol is sourced from PubChem (CID 86594790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).