4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane

C48H96O18 — CID 59770611

IUPAC4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane
SMILESCC(C)OC1OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)O1
InChIInChI=1S/C48H96O18/c1-28(2)49-43-55-34(13)22-23-35(14)57-45(51-30(5)6)63-41(20)64-47(53-32(9)10)59-38(17)26-27-39(18)60-48(54-33(11)12)66-42(21)65-46(52-31(7)8)58-37(16)25-24-36(15)56-44(50-29(3)4)62-40(19)61-43/h28-48H,22-27H2,1-21H3
InChIKeyQMDCOWQSBQJTAR-UHFFFAOYSA-N
MW961.28 g/mol
LogP10.16
Rot. Bonds12

About 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane

4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane (PubChem CID 59770611) has the molecular formula C48H96O18 and a molecular weight of 961.28 g/mol. Its IUPAC name is 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane.

Molecular Properties

Compound Name4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane
PubChem CID59770611
Molecular FormulaC48H96O18
Molecular Weight961.28 g/mol
Exact Mass960.66
IUPAC Name4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane
SMILESCC(C)OC1OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)O1
InChIInChI=1S/C48H96O18/c1-28(2)49-43-55-34(13)22-23-35(14)57-45(51-30(5)6)63-41(20)64-47(53-32(9)10)59-38(17)26-27-39(18)60-48(54-33(11)12)66-42(21)65-46(52-31(7)8)58-37(16)25-24-36(15)56-44(50-29(3)4)62-40(19)61-43/h28-48H,22-27H2,1-21H3
InChIKeyQMDCOWQSBQJTAR-UHFFFAOYSA-N
XLogP10.16
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.28
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane?
The IUPAC name of 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane (CID 59770611) is 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane.
What is the SMILES notation for 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane?
The canonical SMILES for 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane is CC(C)OC1OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)OC(OC(C)C)OC(C)CCC(C)OC(OC(C)C)OC(C)O1.
What is the InChIKey of 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane?
The InChIKey is QMDCOWQSBQJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O18/c1-28(2)49-43-55-34(13)22-23-35(14)57-45(51-30(5)6)63-41(20)64-47(53-32(9)10)59-38(17)26-27-39(18)60-48(54-33(11)12)66-42(21)65-46(52-31(7)8)58-37(16)25-24-36(15)56-44(50-29(3)4)62-40(19)61-43/h28-48H,22-27H2,1-21H3.
What are the key properties of 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane?
4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane has a molecular weight of 961.28 g/mol, XLogP of 10.16, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,11,15,19,22,26,30,33-nonamethyl-2,6,13,17,24,28-hexa(propan-2-yloxy)-1,3,5,7,12,14,16,18,23,25,27,29-dodecaoxacyclotritriacontane is sourced from PubChem (CID 59770611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).