5,8-dimethoxy-5,8-dimethyldodec-6-yne

C16H30O2 — CID 89177340

IUPAC5,8-dimethoxy-5,8-dimethyldodec-6-yne
SMILESCCCCC(C)(C#CC(C)(CCCC)OC)OC
InChIInChI=1S/C16H30O2/c1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2/h7-12H2,1-6H3
InChIKeyJCLFYBFZXXKMNJ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.18
Rot. Bonds8

About 5,8-dimethoxy-5,8-dimethyldodec-6-yne

5,8-dimethoxy-5,8-dimethyldodec-6-yne (PubChem CID 89177340) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 5,8-dimethoxy-5,8-dimethyldodec-6-yne.

Molecular Properties

Compound Name5,8-dimethoxy-5,8-dimethyldodec-6-yne
PubChem CID89177340
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name5,8-dimethoxy-5,8-dimethyldodec-6-yne
SMILESCCCCC(C)(C#CC(C)(CCCC)OC)OC
InChIInChI=1S/C16H30O2/c1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2/h7-12H2,1-6H3
InChIKeyJCLFYBFZXXKMNJ-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,8-dimethoxy-5,8-dimethyldodec-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
3-Ethynyl-3-methoxyhept-1-yne
CID 134931197
5-Methoxy-5-methylnon-3-yn-2-one
CID 12416278
3-Methoxy-3-methylhept-1-yne
CID 12557021
4,7-Dimethoxy-2,4,7,9-tetramethyldec-5-yne
CID 18739321
CID 57710647
CID 57710647
CID 59975572
CID 59975572
6-Methoxy-6-methylhept-1-yne
CID 91214187
2,5,8,11-Tetramethyl-5,8-di(propan-2-yloxy)dodec-6-yne
CID 130178276
6-Methoxy-3,6,9-trimethyldec-4-yn-3-ol
CID 140524544
8-Methoxy-2,5,8-trimethyldodec-6-yn-5-ol
CID 140549645
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 5,8-dimethoxy-5,8-dimethyldodec-6-yne?
The IUPAC name of 5,8-dimethoxy-5,8-dimethyldodec-6-yne (CID 89177340) is 5,8-dimethoxy-5,8-dimethyldodec-6-yne.
What is the SMILES notation for 5,8-dimethoxy-5,8-dimethyldodec-6-yne?
The canonical SMILES for 5,8-dimethoxy-5,8-dimethyldodec-6-yne is CCCCC(C)(C#CC(C)(CCCC)OC)OC.
What is the InChIKey of 5,8-dimethoxy-5,8-dimethyldodec-6-yne?
The InChIKey is JCLFYBFZXXKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-9-11-15(3,17-5)13-14-16(4,18-6)12-10-8-2/h7-12H2,1-6H3.
What are the key properties of 5,8-dimethoxy-5,8-dimethyldodec-6-yne?
5,8-dimethoxy-5,8-dimethyldodec-6-yne has a molecular weight of 254.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-5,8-dimethyldodec-6-yne is sourced from PubChem (CID 89177340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).