disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol

C33H72Na2O4 — CID 174876178

IUPACdisodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCO.OCC(O)CO.[CH2-]CCCCCCCCCCC.[H-].[Na+].[Na+]
InChIInChI=1S/C18H38O.C12H25.C3H8O3.2Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-12-10-8-6-4-2;4-1-3(6)2-5;;;/h19H,2-18H2,1H3;1,3-12H2,2H3;3-6H,1-2H2;;;/q;-1;;2*+1;-1
InChIKeyFBTRPXBLSWCLKQ-UHFFFAOYSA-N
MW578.92 g/mol
LogP3.43
Rot. Bonds27

About disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol

disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol (PubChem CID 174876178) has the molecular formula C33H72Na2O4 and a molecular weight of 578.92 g/mol. Its IUPAC name is disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol.

Molecular Properties

Compound Namedisodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol
PubChem CID174876178
Molecular FormulaC33H72Na2O4
Molecular Weight578.92 g/mol
Exact Mass578.52
IUPAC Namedisodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCO.OCC(O)CO.[CH2-]CCCCCCCCCCC.[H-].[Na+].[Na+]
InChIInChI=1S/C18H38O.C12H25.C3H8O3.2Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-12-10-8-6-4-2;4-1-3(6)2-5;;;/h19H,2-18H2,1H3;1,3-12H2,2H3;3-6H,1-2H2;;;/q;-1;;2*+1;-1
InChIKeyFBTRPXBLSWCLKQ-UHFFFAOYSA-N
XLogP3.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.92
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(octan-1-ol);oxotitanium(2+);bis(tetradecane)
CID 87176299
zinc;ethane;hexane;pentan-1-ol
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sodium;dodecan-1-ol;hydride
CID 173039865
decane-1,10-diol;nonane-1,2-diol
CID 174889231
butan-1-ol;hexane;samarium
CID 139987504
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CID 150964196
butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol
CID 161320196
dodecane;propan-2-ol;titanium
CID 88687204
decane;ethanol;titanium
CID 141397996
magnesium;hexan-1-ol;hydride
CID 173424327
calcium;dodecan-1-ol;hydride
CID 173099575
calcium;hydride;undecan-1-ol
CID 174734394

Frequently Asked Questions

What is the IUPAC name of disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol?
The IUPAC name of disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol (CID 174876178) is disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol.
What is the SMILES notation for disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol?
The canonical SMILES for disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCCO.OCC(O)CO.[CH2-]CCCCCCCCCCC.[H-].[Na+].[Na+].
What is the InChIKey of disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol?
The InChIKey is FBTRPXBLSWCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C12H25.C3H8O3.2Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-12-10-8-6-4-2;4-1-3(6)2-5;;;/h19H,2-18H2,1H3;1,3-12H2,2H3;3-6H,1-2H2;;;/q;-1;;2*+1;-1.
What are the key properties of disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol?
disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol has a molecular weight of 578.92 g/mol, XLogP of 3.43, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol is sourced from PubChem (CID 174876178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).