5-methylhex-2-yne-1,4-diol

C7H12O2 — CID 15709798

IUPAC5-methylhex-2-yne-1,4-diol
SMILESCC(C)C(O)C#CCO
InChIInChI=1S/C7H12O2/c1-6(2)7(9)4-3-5-8/h6-9H,5H2,1-2H3
InChIKeyWUBXQJSPFXBARX-UHFFFAOYSA-N
MW128.17 g/mol
LogP-0.00
Rot. Bonds1

About 5-methylhex-2-yne-1,4-diol

5-methylhex-2-yne-1,4-diol (PubChem CID 15709798) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-methylhex-2-yne-1,4-diol.

Molecular Properties

Compound Name5-methylhex-2-yne-1,4-diol
PubChem CID15709798
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-methylhex-2-yne-1,4-diol
SMILESCC(C)C(O)C#CCO
InChIInChI=1S/C7H12O2/c1-6(2)7(9)4-3-5-8/h6-9H,5H2,1-2H3
InChIKeyWUBXQJSPFXBARX-UHFFFAOYSA-N
XLogP-0.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.00
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 5-methylhex-2-yne-1,4-diol?
The IUPAC name of 5-methylhex-2-yne-1,4-diol (CID 15709798) is 5-methylhex-2-yne-1,4-diol.
What is the SMILES notation for 5-methylhex-2-yne-1,4-diol?
The canonical SMILES for 5-methylhex-2-yne-1,4-diol is CC(C)C(O)C#CCO.
What is the InChIKey of 5-methylhex-2-yne-1,4-diol?
The InChIKey is WUBXQJSPFXBARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(2)7(9)4-3-5-8/h6-9H,5H2,1-2H3.
What are the key properties of 5-methylhex-2-yne-1,4-diol?
5-methylhex-2-yne-1,4-diol has a molecular weight of 128.17 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-2-yne-1,4-diol is sourced from PubChem (CID 15709798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).