2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne

C22H42O2 — CID 130178276

IUPAC2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
SMILESCC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C22H42O2/c1-17(2)11-13-21(9,23-19(5)6)15-16-22(10,24-20(7)8)14-12-18(3)4/h17-20H,11-14H2,1-10H3
InChIKeyIJKKOVCJIILNBT-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.23
Rot. Bonds10

About 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne

2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne (PubChem CID 130178276) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne.

Molecular Properties

Compound Name2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
PubChem CID130178276
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
SMILESCC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C22H42O2/c1-17(2)11-13-21(9,23-19(5)6)15-16-22(10,24-20(7)8)14-12-18(3)4/h17-20H,11-14H2,1-10H3
InChIKeyIJKKOVCJIILNBT-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,8-Diethoxy-2,5,8,11-tetramethyldodec-6-yne
CID 134813569
2,4,7,9-Tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne
CID 20596750
4,7-Diethoxy-2,4,7,9-tetramethyldec-5-yne
CID 20679703
CID 57710647
CID 57710647
CID 58165861
CID 58165861
CID 60003145
CID 60003145
4,8-Dimethoxy-2-methyltridec-6-yne
CID 88958308
4-Methyl-2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyhexane
CID 88978746
5,8-Dimethoxy-5,8-dimethyldodec-6-yne
CID 89177340
4-(1-Butan-2-yloxy-3-methylpentan-3-yl)oxy-2,4,7,9-tetramethyl-7-(2-methyl-4-propan-2-yloxybutan-2-yl)oxydec-5-yne
CID 89989891
2-Methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
4,7-Bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne
CID 90348662

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne?
The IUPAC name of 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne (CID 130178276) is 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne.
What is the SMILES notation for 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne?
The canonical SMILES for 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne is CC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)C)OC(C)C.
What is the InChIKey of 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne?
The InChIKey is IJKKOVCJIILNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-17(2)11-13-21(9,23-19(5)6)15-16-22(10,24-20(7)8)14-12-18(3)4/h17-20H,11-14H2,1-10H3.
What are the key properties of 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne?
2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne has a molecular weight of 338.58 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne is sourced from PubChem (CID 130178276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).