2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol

C16H26O2 — CID 4312221

IUPAC2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol
SMILESCC(C)(C)C(C)(O)C#CC#CC(C)(O)C(C)(C)C
InChIInChI=1S/C16H26O2/c1-13(2,3)15(7,17)11-9-10-12-16(8,18)14(4,5)6/h17-18H,1-8H3
InChIKeyXMWWMDJAIAFYHT-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.59
Rot. Bonds

About 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol

2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol (PubChem CID 4312221) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol.

Molecular Properties

Compound Name2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol
PubChem CID4312221
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol
SMILESCC(C)(C)C(C)(O)C#CC#CC(C)(O)C(C)(C)C
InChIInChI=1S/C16H26O2/c1-13(2,3)15(7,17)11-9-10-12-16(8,18)14(4,5)6/h17-18H,1-8H3
InChIKeyXMWWMDJAIAFYHT-UHFFFAOYSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol?
The IUPAC name of 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol (CID 4312221) is 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol.
What is the SMILES notation for 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol?
The canonical SMILES for 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol is CC(C)(C)C(C)(O)C#CC#CC(C)(O)C(C)(C)C.
What is the InChIKey of 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol?
The InChIKey is XMWWMDJAIAFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2,3)15(7,17)11-9-10-12-16(8,18)14(4,5)6/h17-18H,1-8H3.
What are the key properties of 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol?
2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol has a molecular weight of 250.38 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,8,9,9-hexamethyldeca-4,6-diyne-3,8-diol is sourced from PubChem (CID 4312221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).