2-methylhexa-3,5-diyn-2-ol

C7H8O — CID 11228772

IUPAC2-methylhexa-3,5-diyn-2-ol
SMILESC#CC#CC(C)(C)O
InChIInChI=1S/C7H8O/c1-4-5-6-7(2,3)8/h1,8H,2-3H3
InChIKeyFZKZKWGVQDXGQY-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.39
Rot. Bonds

About 2-methylhexa-3,5-diyn-2-ol

2-methylhexa-3,5-diyn-2-ol (PubChem CID 11228772) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-methylhexa-3,5-diyn-2-ol.

Molecular Properties

Compound Name2-methylhexa-3,5-diyn-2-ol
PubChem CID11228772
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name2-methylhexa-3,5-diyn-2-ol
SMILESC#CC#CC(C)(C)O
InChIInChI=1S/C7H8O/c1-4-5-6-7(2,3)8/h1,8H,2-3H3
InChIKeyFZKZKWGVQDXGQY-UHFFFAOYSA-N
XLogP0.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methylhexa-3,5-diyn-2-ol?
The IUPAC name of 2-methylhexa-3,5-diyn-2-ol (CID 11228772) is 2-methylhexa-3,5-diyn-2-ol.
What is the SMILES notation for 2-methylhexa-3,5-diyn-2-ol?
The canonical SMILES for 2-methylhexa-3,5-diyn-2-ol is C#CC#CC(C)(C)O.
What is the InChIKey of 2-methylhexa-3,5-diyn-2-ol?
The InChIKey is FZKZKWGVQDXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-4-5-6-7(2,3)8/h1,8H,2-3H3.
What are the key properties of 2-methylhexa-3,5-diyn-2-ol?
2-methylhexa-3,5-diyn-2-ol has a molecular weight of 108.14 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-3,5-diyn-2-ol is sourced from PubChem (CID 11228772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).