hept-2-yne-1,4-diol

C7H12O2 — CID 15709797

IUPAChept-2-yne-1,4-diol
SMILESCCCC(O)C#CCO
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h7-9H,2,4,6H2,1H3
InChIKeyWKLSEUJXOQXFGE-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.14
Rot. Bonds2

About hept-2-yne-1,4-diol

hept-2-yne-1,4-diol (PubChem CID 15709797) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is hept-2-yne-1,4-diol.

Molecular Properties

Compound Namehept-2-yne-1,4-diol
PubChem CID15709797
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namehept-2-yne-1,4-diol
SMILESCCCC(O)C#CCO
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h7-9H,2,4,6H2,1H3
InChIKeyWKLSEUJXOQXFGE-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.14
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 hept-2-yne-1,4-diol?
The IUPAC name of hept-2-yne-1,4-diol (CID 15709797) is hept-2-yne-1,4-diol.
What is the SMILES notation for hept-2-yne-1,4-diol?
The canonical SMILES for hept-2-yne-1,4-diol is CCCC(O)C#CCO.
What is the InChIKey of hept-2-yne-1,4-diol?
The InChIKey is WKLSEUJXOQXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h7-9H,2,4,6H2,1H3.
What are the key properties of hept-2-yne-1,4-diol?
hept-2-yne-1,4-diol has a molecular weight of 128.17 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-yne-1,4-diol is sourced from PubChem (CID 15709797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).