2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol

C20H38O2 — CID 102249512

IUPAC2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
SMILESCC(C)CC(O)(C#CC(O)(CC(C)C)CC(C)C)CC(C)C
InChIInChI=1S/C20H38O2/c1-15(2)11-19(21,12-16(3)4)9-10-20(22,13-17(5)6)14-18(7)8/h15-18,21-22H,11-14H2,1-8H3
InChIKeyYZMGLMHVHLJONY-UHFFFAOYSA-N
MW310.52 g/mol
LogP4.64
Rot. Bonds8

About 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol

2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol (PubChem CID 102249512) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol.

Molecular Properties

Compound Name2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
PubChem CID102249512
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
SMILESCC(C)CC(O)(C#CC(O)(CC(C)C)CC(C)C)CC(C)C
InChIInChI=1S/C20H38O2/c1-15(2)11-19(21,12-16(3)4)9-10-20(22,13-17(5)6)14-18(7)8/h15-18,21-22H,11-14H2,1-8H3
InChIKeyYZMGLMHVHLJONY-UHFFFAOYSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-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 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol?
The IUPAC name of 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol (CID 102249512) is 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol.
What is the SMILES notation for 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol?
The canonical SMILES for 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol is CC(C)CC(O)(C#CC(O)(CC(C)C)CC(C)C)CC(C)C.
What is the InChIKey of 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol?
The InChIKey is YZMGLMHVHLJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-15(2)11-19(21,12-16(3)4)9-10-20(22,13-17(5)6)14-18(7)8/h15-18,21-22H,11-14H2,1-8H3.
What are the key properties of 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol?
2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol has a molecular weight of 310.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol is sourced from PubChem (CID 102249512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).