2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne

C32H62O4 — CID 123656231

IUPAC2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne
SMILESCC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)(C)CCOC(C)C)OC(C)(C)CCOC(C)C
InChIInChI=1S/C32H62O4/c1-25(2)15-17-31(13,35-29(9,10)21-23-33-27(5)6)19-20-32(14,18-16-26(3)4)36-30(11,12)22-24-34-28(7)8/h25-28H,15-18,21-24H2,1-14H3
InChIKeyKJBOISNOWJJDSO-UHFFFAOYSA-N
MW510.84 g/mol
LogP8.60
Rot. Bonds18

About 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne

2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne (PubChem CID 123656231) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne.

Molecular Properties

Compound Name2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne
PubChem CID123656231
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne
SMILESCC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)(C)CCOC(C)C)OC(C)(C)CCOC(C)C
InChIInChI=1S/C32H62O4/c1-25(2)15-17-31(13,35-29(9,10)21-23-33-27(5)6)19-20-32(14,18-16-26(3)4)36-30(11,12)22-24-34-28(7)8/h25-28H,15-18,21-24H2,1-14H3
InChIKeyKJBOISNOWJJDSO-UHFFFAOYSA-N
XLogP8.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,8-Diethoxy-2,5,8,11-tetramethyldodec-6-yne
CID 134813569
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
4,7-Bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne
CID 90348662
2,5,8,11-Tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
CID 130178276
Methane;2-methylhexane;2-methylpentane;2-methyl-1-propoxypropane;1-propan-2-yloxybutane;1-propan-2-yloxypentane;1-propan-2-yloxypropane
CID 157213250
Methane;2-methyl-4-[(2-methylpropan-2-yl)oxy]hexane;bis(2-methyl-3-[(2-methylpropan-2-yl)oxy]pentane);bis(3-[(2-methylpropan-2-yl)oxy]pentane)
CID 157334579
Methane;2-methyl-3-[(2-methylpropan-2-yl)oxy]butane;2-methyl-4-[(2-methylpropan-2-yl)oxy]hexane;2-methyl-3-[(2-methylpropan-2-yl)oxy]pentane;2-[(2-methylpropan-2-yl)oxy]butane;3-[(2-methylpropan-2-yl)oxy]pentane
CID 157413852
4-Methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane
CID 160280163
2-Methylhexane;2-methylpentane;2-methyl-1-propoxypropane;1-propan-2-yloxybutane;1-propan-2-yloxypentane;1-propan-2-yloxypropane
CID 160296666
2-Methyl-3-[(2-methylpropan-2-yl)oxy]butane;2-methyl-4-[(2-methylpropan-2-yl)oxy]hexane;2-methyl-3-[(2-methylpropan-2-yl)oxy]pentane;2-[(2-methylpropan-2-yl)oxy]butane;3-[(2-methylpropan-2-yl)oxy]pentane
CID 160378606
Methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane
CID 160588129
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

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne?
The IUPAC name of 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne (CID 123656231) is 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne.
What is the SMILES notation for 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne?
The canonical SMILES for 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne is CC(C)CCC(C)(C#CC(C)(CCC(C)C)OC(C)(C)CCOC(C)C)OC(C)(C)CCOC(C)C.
What is the InChIKey of 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne?
The InChIKey is KJBOISNOWJJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-25(2)15-17-31(13,35-29(9,10)21-23-33-27(5)6)19-20-32(14,18-16-26(3)4)36-30(11,12)22-24-34-28(7)8/h25-28H,15-18,21-24H2,1-14H3.
What are the key properties of 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne?
2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne has a molecular weight of 510.84 g/mol, XLogP of 8.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetramethyl-5,8-bis[(2-methyl-4-propan-2-yloxybutan-2-yl)oxy]dodec-6-yne is sourced from PubChem (CID 123656231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).