2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol

C21H36O3 — CID 158320371

IUPAC2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
SMILESCC(C)C#CC(C)(C)O.CC(C)C#CCO.COCC#CC(C)C
InChIInChI=1S/C8H14O.C7H12O.C6H10O/c1-7(2)5-6-8(3,4)9;1-7(2)5-4-6-8-3;1-6(2)4-3-5-7/h7,9H,1-4H3;7H,6H2,1-3H3;6-7H,5H2,1-2H3
InChIKeyGOTSHNXVBZIJRO-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.35
Rot. Bonds1

About 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol

2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol (PubChem CID 158320371) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol.

Molecular Properties

Compound Name2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
PubChem CID158320371
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
SMILESCC(C)C#CC(C)(C)O.CC(C)C#CCO.COCC#CC(C)C
InChIInChI=1S/C8H14O.C7H12O.C6H10O/c1-7(2)5-6-8(3,4)9;1-7(2)5-4-6-8-3;1-6(2)4-3-5-7/h7,9H,1-4H3;7H,6H2,1-3H3;6-7H,5H2,1-2H3
InChIKeyGOTSHNXVBZIJRO-UHFFFAOYSA-N
XLogP3.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol with MolForge

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Related Compounds

2,5-dimethylhex-3-yn-2-ol;4-methylpent-2-yn-1-ol
CID 157228272
1-methoxy-4-propan-2-yloxypent-2-yne
CID 11123097
2,2,5-trimethylhex-3-yn-1-ol
CID 176628997
1-[2-(2-methoxyethoxy)ethoxy]-4-methylpent-2-yne
CID 165382525
tert-butyl-(5-methoxypent-3-yn-2-yloxy)-dimethylsilane
CID 100936531
1,1,4-trimethoxybut-2-yne
CID 13070325
methanesulfonic acid;4-methoxybut-2-yn-1-ol
CID 71346842
5-[(2R)-2-hydroxypropoxy]-2-methylpent-3-yn-2-ol
CID 40543849
2,7-dimethyloct-3-yne-2,5-diol
CID 102249503
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne
CID 140767581
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
6-methoxy-2,6-dimethyloct-3-yne
CID 121217203

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol?
The IUPAC name of 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol (CID 158320371) is 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol.
What is the SMILES notation for 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol?
The canonical SMILES for 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol is CC(C)C#CC(C)(C)O.CC(C)C#CCO.COCC#CC(C)C.
What is the InChIKey of 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol?
The InChIKey is GOTSHNXVBZIJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C7H12O.C6H10O/c1-7(2)5-6-8(3,4)9;1-7(2)5-4-6-8-3;1-6(2)4-3-5-7/h7,9H,1-4H3;7H,6H2,1-3H3;6-7H,5H2,1-2H3.
What are the key properties of 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol?
2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol has a molecular weight of 336.52 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol is sourced from PubChem (CID 158320371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).