3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol

C16H30O2 — CID 23110806

IUPAC3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol
SMILESCCC(O)(C#CC(O)(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-9-15(17,13(3,4)5)11-12-16(18,10-2)14(6,7)8/h17-18H,9-10H2,1-8H3
InChIKeyRALKTXRCGSJMOD-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.36
Rot. Bonds2

About 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol

3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol (PubChem CID 23110806) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol.

Molecular Properties

Compound Name3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol
PubChem CID23110806
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol
SMILESCCC(O)(C#CC(O)(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-9-15(17,13(3,4)5)11-12-16(18,10-2)14(6,7)8/h17-18H,9-10H2,1-8H3
InChIKeyRALKTXRCGSJMOD-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.36
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 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol?
The IUPAC name of 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol (CID 23110806) is 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol.
What is the SMILES notation for 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol?
The canonical SMILES for 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol is CCC(O)(C#CC(O)(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol?
The InChIKey is RALKTXRCGSJMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-9-15(17,13(3,4)5)11-12-16(18,10-2)14(6,7)8/h17-18H,9-10H2,1-8H3.
What are the key properties of 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol?
3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol has a molecular weight of 254.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol is sourced from PubChem (CID 23110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).