21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol

C80H162O4 — CID 132993933

IUPAC21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol
SMILESCC(CCO)CCCC(C)CCCC(C)CCCC(C)CCC(CCCC(C)CCCC(C)CCCC(C)CCO)CC(CCC(C)CCCC(C)CCCC(C)CCO)C(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
InChIInChI=1S/C80H162O4/c1-64(27-16-29-66(3)36-22-43-74(11)55-59-81)33-19-40-71(8)49-52-78(15)80(54-51-73(10)42-21-35-69(6)39-25-46-77(14)58-62-84)63-79(48-26-47-70(7)32-18-31-68(5)38-24-45-76(13)57-61-83)53-50-72(9)41-20-34-65(2)28-17-30-67(4)37-23-44-75(12)56-60-82/h64-84H,16-63H2,1-15H3
InChIKeyZFXOLWPXCXHYKQ-UHFFFAOYSA-N
MW1188.17 g/mol
LogP24.89
Rot. Bonds64

About 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol

21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol (PubChem CID 132993933) has the molecular formula C80H162O4 and a molecular weight of 1188.17 g/mol. Its IUPAC name is 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol.

Molecular Properties

Compound Name21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol
PubChem CID132993933
Molecular FormulaC80H162O4
Molecular Weight1188.17 g/mol
Exact Mass1187.25
IUPAC Name21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol
SMILESCC(CCO)CCCC(C)CCCC(C)CCCC(C)CCC(CCCC(C)CCCC(C)CCCC(C)CCO)CC(CCC(C)CCCC(C)CCCC(C)CCO)C(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
InChIInChI=1S/C80H162O4/c1-64(27-16-29-66(3)36-22-43-74(11)55-59-81)33-19-40-71(8)49-52-78(15)80(54-51-73(10)42-21-35-69(6)39-25-46-77(14)58-62-84)63-79(48-26-47-70(7)32-18-31-68(5)38-24-45-76(13)57-61-83)53-50-72(9)41-20-34-65(2)28-17-30-67(4)37-23-44-75(12)56-60-82/h64-84H,16-63H2,1-15H3
InChIKeyZFXOLWPXCXHYKQ-UHFFFAOYSA-N
XLogP24.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.17
LogP ≤ 524.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol?
The IUPAC name of 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol (CID 132993933) is 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol.
What is the SMILES notation for 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol?
The canonical SMILES for 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol is CC(CCO)CCCC(C)CCCC(C)CCCC(C)CCC(CCCC(C)CCCC(C)CCCC(C)CCO)CC(CCC(C)CCCC(C)CCCC(C)CCO)C(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO.
What is the InChIKey of 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol?
The InChIKey is ZFXOLWPXCXHYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H162O4/c1-64(27-16-29-66(3)36-22-43-74(11)55-59-81)33-19-40-71(8)49-52-78(15)80(54-51-73(10)42-21-35-69(6)39-25-46-77(14)58-62-84)63-79(48-26-47-70(7)32-18-31-68(5)38-24-45-76(13)57-61-83)53-50-72(9)41-20-34-65(2)28-17-30-67(4)37-23-44-75(12)56-60-82/h64-84H,16-63H2,1-15H3.
What are the key properties of 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol?
21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol has a molecular weight of 1188.17 g/mol, XLogP of 24.89, 64 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(14-hydroxy-4,8,12-trimethyltetradecyl)-19-(13-hydroxy-3,7,11-trimethyltridecyl)-3,7,11,15,18,24,28,32,36-nonamethyloctatriacontane-1,38-diol is sourced from PubChem (CID 132993933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).