2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol

C14H26O2 — CID 2966229

IUPAC2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol
SMILESCC(C)(C)C(C)(O)C#CC(C)(O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-11(2,3)13(7,15)9-10-14(8,16)12(4,5)6/h15-16H,1-8H3
InChIKeyQDCJURCJXBBNBG-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.58
Rot. Bonds

About 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol

2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol (PubChem CID 2966229) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol.

Molecular Properties

Compound Name2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol
PubChem CID2966229
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol
SMILESCC(C)(C)C(C)(O)C#CC(C)(O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-11(2,3)13(7,15)9-10-14(8,16)12(4,5)6/h15-16H,1-8H3
InChIKeyQDCJURCJXBBNBG-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol?
The IUPAC name of 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol (CID 2966229) is 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol.
What is the SMILES notation for 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol?
The canonical SMILES for 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol is CC(C)(C)C(C)(O)C#CC(C)(O)C(C)(C)C.
What is the InChIKey of 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol?
The InChIKey is QDCJURCJXBBNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-11(2,3)13(7,15)9-10-14(8,16)12(4,5)6/h15-16H,1-8H3.
What are the key properties of 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol?
2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol has a molecular weight of 226.36 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,6,7,7-hexamethyloct-4-yne-3,6-diol is sourced from PubChem (CID 2966229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).