5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne

C44H82O6 — CID 160730361

IUPAC5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne
SMILESCCC(C)(C#CC(C)(CC)OC)OC.CCCCC(C)(C#CC(C)(CCCC)OC)OC.COC(C)(C#CC(C)(CC(C)C)OC)CC(C)C
InChIInChI=1S/2C16H30O2.C12H22O2/c1-13(2)11-15(5,17-7)9-10-16(6,18-8)12-14(3)4;1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2;1-7-11(3,13-5)9-10-12(4,8-2)14-6/h13-14H,11-12H2,1-8H3;7-12H2,1-6H3;7-8H2,1-6H3
InChIKeyRUGGCDRBVVKJEK-UHFFFAOYSA-N
MW707.13 g/mol
LogP10.69
Rot. Bonds18

About 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne

5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne (PubChem CID 160730361) has the molecular formula C44H82O6 and a molecular weight of 707.13 g/mol. Its IUPAC name is 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne.

Molecular Properties

Compound Name5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne
PubChem CID160730361
Molecular FormulaC44H82O6
Molecular Weight707.13 g/mol
Exact Mass706.61
IUPAC Name5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne
SMILESCCC(C)(C#CC(C)(CC)OC)OC.CCCCC(C)(C#CC(C)(CCCC)OC)OC.COC(C)(C#CC(C)(CC(C)C)OC)CC(C)C
InChIInChI=1S/2C16H30O2.C12H22O2/c1-13(2)11-15(5,17-7)9-10-16(6,18-8)12-14(3)4;1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2;1-7-11(3,13-5)9-10-12(4,8-2)14-6/h13-14H,11-12H2,1-8H3;7-12H2,1-6H3;7-8H2,1-6H3
InChIKeyRUGGCDRBVVKJEK-UHFFFAOYSA-N
XLogP10.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.13
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne with MolForge

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Related Compounds

5,8-Diethoxy-2,5,8,11-tetramethyldodec-6-yne
CID 134813569
4,7-Dimethoxy-2,4,7,9-tetramethyldec-5-yne
CID 18739321
5,8-Bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
CID 18938676
CID 57710647
CID 57710647
CID 59975572
CID 59975572
5,8-Dimethoxy-5,8-dimethyldodec-6-yne
CID 89177340
2,5,8,11-Tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne
CID 123656231
2,5,8,11-Tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
CID 130178276
2,5-Bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne
CID 175447049
3,6-Dimethoxy-3,6-dimethylcyclododeca-1,7-diyne
CID 85720101

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne?
The IUPAC name of 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne (CID 160730361) is 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne.
What is the SMILES notation for 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne?
The canonical SMILES for 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne is CCC(C)(C#CC(C)(CC)OC)OC.CCCCC(C)(C#CC(C)(CCCC)OC)OC.COC(C)(C#CC(C)(CC(C)C)OC)CC(C)C.
What is the InChIKey of 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne?
The InChIKey is RUGGCDRBVVKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O2.C12H22O2/c1-13(2)11-15(5,17-7)9-10-16(6,18-8)12-14(3)4;1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2;1-7-11(3,13-5)9-10-12(4,8-2)14-6/h13-14H,11-12H2,1-8H3;7-12H2,1-6H3;7-8H2,1-6H3.
What are the key properties of 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne?
5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne has a molecular weight of 707.13 g/mol, XLogP of 10.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-5,8-dimethyldodec-6-yne;3,6-dimethoxy-3,6-dimethyloct-4-yne;4,7-dimethoxy-2,4,7,9-tetramethyldec-5-yne is sourced from PubChem (CID 160730361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).