propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol

C23H50O5 — CID 174613323

IUPACpropane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)(O)O.CC(O)CO
InChIInChI=1S/C20H42O3.C3H8O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21,22)23;1-3(5)2-4/h16-19,21-23H,6-15H2,1-5H3;3-5H,2H2,1H3
InChIKeyCBLWYZGOHQTRFW-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.44
Rot. Bonds15

About propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol

propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol (PubChem CID 174613323) has the molecular formula C23H50O5 and a molecular weight of 406.65 g/mol. Its IUPAC name is propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol.

Molecular Properties

Compound Namepropane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol
PubChem CID174613323
Molecular FormulaC23H50O5
Molecular Weight406.65 g/mol
Exact Mass406.37
IUPAC Namepropane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)(O)O.CC(O)CO
InChIInChI=1S/C20H42O3.C3H8O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21,22)23;1-3(5)2-4/h16-19,21-23H,6-15H2,1-5H3;3-5H,2H2,1H3
InChIKeyCBLWYZGOHQTRFW-UHFFFAOYSA-N
XLogP4.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol?
The IUPAC name of propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol (CID 174613323) is propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol.
What is the SMILES notation for propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol?
The canonical SMILES for propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)(O)O.CC(O)CO.
What is the InChIKey of propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol?
The InChIKey is CBLWYZGOHQTRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3.C3H8O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21,22)23;1-3(5)2-4/h16-19,21-23H,6-15H2,1-5H3;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol?
propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol has a molecular weight of 406.65 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol is sourced from PubChem (CID 174613323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).