6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol

C13H24O4 — CID 12026280

IUPAC6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol
SMILESCC(O)(C#CCO)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C13H24O4/c1-11(2,3)16-17-12(4,5)10-13(6,15)8-7-9-14/h14-15H,9-10H2,1-6H3
InChIKeyUETPLLXPCVSBEQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.65
Rot. Bonds4

About 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol

6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol (PubChem CID 12026280) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol.

Molecular Properties

Compound Name6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol
PubChem CID12026280
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol
SMILESCC(O)(C#CCO)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C13H24O4/c1-11(2,3)16-17-12(4,5)10-13(6,15)8-7-9-14/h14-15H,9-10H2,1-6H3
InChIKeyUETPLLXPCVSBEQ-UHFFFAOYSA-N
XLogP1.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol 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

3-Nonyne-1,5-diol, 5-methyl-
CID 15259
5-Methyloct-3-yne-1,5-diol
CID 15261
3-t-Butylperoxy-1,3-dimethylbutanol
CID 22065463
7,9-Dimethyldec-5-yne-1,7,9-triol
CID 53362879
4-Hydroxy-2,7-di(t-butylperoxy)2,4,7-trimethyloct-5-yne
CID 85899494
(7S)-7,9-dimethyldec-5-yne-1,7,9-triol
CID 101805733
(6S)-6,8-dimethylnon-4-yne-1,6,8-triol
CID 101805734
5-Methyl-3-octyne-2,5-diol
CID 129803657
4-Methylnon-5-yne-4,8-diol
CID 129804539
4-Methoxy-4-methylhept-2-yn-1-ol
CID 134897015
4-Methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-ol
CID 9964403
4-Butylperoxy-4-methylpentan-2-ol
CID 17942802

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol?
The IUPAC name of 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol (CID 12026280) is 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol.
What is the SMILES notation for 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol?
The canonical SMILES for 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol is CC(O)(C#CCO)CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol?
The InChIKey is UETPLLXPCVSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2,3)16-17-12(4,5)10-13(6,15)8-7-9-14/h14-15H,9-10H2,1-6H3.
What are the key properties of 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol?
6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol has a molecular weight of 244.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylperoxy-4,6-dimethylhept-2-yne-1,4-diol is sourced from PubChem (CID 12026280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).