hepta-2,5-diyne-1,7-diol

C7H8O2 — CID 15249578

IUPAChepta-2,5-diyne-1,7-diol
SMILESOCC#CCC#CCO
InChIInChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h8-9H,1,6-7H2
InChIKeyXWNGWHYODQWLMW-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.63
Rot. Bonds

About hepta-2,5-diyne-1,7-diol

hepta-2,5-diyne-1,7-diol (PubChem CID 15249578) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is hepta-2,5-diyne-1,7-diol.

Molecular Properties

Compound Namehepta-2,5-diyne-1,7-diol
PubChem CID15249578
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namehepta-2,5-diyne-1,7-diol
SMILESOCC#CCC#CCO
InChIInChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h8-9H,1,6-7H2
InChIKeyXWNGWHYODQWLMW-UHFFFAOYSA-N
XLogP-0.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hepta-2,5-diyne-1,7-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 hepta-2,5-diyne-1,7-diol?
The IUPAC name of hepta-2,5-diyne-1,7-diol (CID 15249578) is hepta-2,5-diyne-1,7-diol.
What is the SMILES notation for hepta-2,5-diyne-1,7-diol?
The canonical SMILES for hepta-2,5-diyne-1,7-diol is OCC#CCC#CCO.
What is the InChIKey of hepta-2,5-diyne-1,7-diol?
The InChIKey is XWNGWHYODQWLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h8-9H,1,6-7H2.
What are the key properties of hepta-2,5-diyne-1,7-diol?
hepta-2,5-diyne-1,7-diol has a molecular weight of 124.14 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,5-diyne-1,7-diol is sourced from PubChem (CID 15249578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).