2,2,5,5-tetramethylhex-3-yne-1,6-diol

C10H18O2 — CID 15438230

IUPAC2,2,5,5-tetramethylhex-3-yne-1,6-diol
SMILESCC(C)(C#CC(C)(C)CO)CO
InChIInChI=1S/C10H18O2/c1-9(2,7-11)5-6-10(3,4)8-12/h11-12H,7-8H2,1-4H3
InChIKeyXSWWMSLRVYDAED-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.03
Rot. Bonds2

About 2,2,5,5-tetramethylhex-3-yne-1,6-diol

2,2,5,5-tetramethylhex-3-yne-1,6-diol (PubChem CID 15438230) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhex-3-yne-1,6-diol.

Molecular Properties

Compound Name2,2,5,5-tetramethylhex-3-yne-1,6-diol
PubChem CID15438230
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2,5,5-tetramethylhex-3-yne-1,6-diol
SMILESCC(C)(C#CC(C)(C)CO)CO
InChIInChI=1S/C10H18O2/c1-9(2,7-11)5-6-10(3,4)8-12/h11-12H,7-8H2,1-4H3
InChIKeyXSWWMSLRVYDAED-UHFFFAOYSA-N
XLogP1.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.03
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 2,2,5,5-tetramethylhex-3-yne-1,6-diol?
The IUPAC name of 2,2,5,5-tetramethylhex-3-yne-1,6-diol (CID 15438230) is 2,2,5,5-tetramethylhex-3-yne-1,6-diol.
What is the SMILES notation for 2,2,5,5-tetramethylhex-3-yne-1,6-diol?
The canonical SMILES for 2,2,5,5-tetramethylhex-3-yne-1,6-diol is CC(C)(C#CC(C)(C)CO)CO.
What is the InChIKey of 2,2,5,5-tetramethylhex-3-yne-1,6-diol?
The InChIKey is XSWWMSLRVYDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2,7-11)5-6-10(3,4)8-12/h11-12H,7-8H2,1-4H3.
What are the key properties of 2,2,5,5-tetramethylhex-3-yne-1,6-diol?
2,2,5,5-tetramethylhex-3-yne-1,6-diol has a molecular weight of 170.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethylhex-3-yne-1,6-diol is sourced from PubChem (CID 15438230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).