4-methylhepta-2,5-diyn-4-ol

C8H10O — CID 10877102

IUPAC4-methylhepta-2,5-diyn-4-ol
SMILESCC#CC(C)(O)C#CC
InChIInChI=1S/C8H10O/c1-4-6-8(3,9)7-5-2/h9H,1-3H3
InChIKeyZSVPAIBLFAFJKR-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.78
Rot. Bonds

About 4-methylhepta-2,5-diyn-4-ol

4-methylhepta-2,5-diyn-4-ol (PubChem CID 10877102) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 4-methylhepta-2,5-diyn-4-ol.

Molecular Properties

Compound Name4-methylhepta-2,5-diyn-4-ol
PubChem CID10877102
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name4-methylhepta-2,5-diyn-4-ol
SMILESCC#CC(C)(O)C#CC
InChIInChI=1S/C8H10O/c1-4-6-8(3,9)7-5-2/h9H,1-3H3
InChIKeyZSVPAIBLFAFJKR-UHFFFAOYSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methylhepta-2,5-diyn-4-ol 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 4-methylhepta-2,5-diyn-4-ol?
The IUPAC name of 4-methylhepta-2,5-diyn-4-ol (CID 10877102) is 4-methylhepta-2,5-diyn-4-ol.
What is the SMILES notation for 4-methylhepta-2,5-diyn-4-ol?
The canonical SMILES for 4-methylhepta-2,5-diyn-4-ol is CC#CC(C)(O)C#CC.
What is the InChIKey of 4-methylhepta-2,5-diyn-4-ol?
The InChIKey is ZSVPAIBLFAFJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-4-6-8(3,9)7-5-2/h9H,1-3H3.
What are the key properties of 4-methylhepta-2,5-diyn-4-ol?
4-methylhepta-2,5-diyn-4-ol has a molecular weight of 122.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhepta-2,5-diyn-4-ol is sourced from PubChem (CID 10877102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).