4,4-dimethylpent-1-yn-1-ol

C7H12O — CID 18917145

IUPAC4,4-dimethylpent-1-yn-1-ol
SMILESCC(C)(C)CC#CO
InChIInChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h8H,5H2,1-3H3
InChIKeyQFEBJSWFMJXYKS-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.76
Rot. Bonds

About 4,4-dimethylpent-1-yn-1-ol

4,4-dimethylpent-1-yn-1-ol (PubChem CID 18917145) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4,4-dimethylpent-1-yn-1-ol.

Molecular Properties

Compound Name4,4-dimethylpent-1-yn-1-ol
PubChem CID18917145
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4,4-dimethylpent-1-yn-1-ol
SMILESCC(C)(C)CC#CO
InChIInChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h8H,5H2,1-3H3
InChIKeyQFEBJSWFMJXYKS-UHFFFAOYSA-N
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.76
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 4,4-dimethylpent-1-yn-1-ol?
The IUPAC name of 4,4-dimethylpent-1-yn-1-ol (CID 18917145) is 4,4-dimethylpent-1-yn-1-ol.
What is the SMILES notation for 4,4-dimethylpent-1-yn-1-ol?
The canonical SMILES for 4,4-dimethylpent-1-yn-1-ol is CC(C)(C)CC#CO.
What is the InChIKey of 4,4-dimethylpent-1-yn-1-ol?
The InChIKey is QFEBJSWFMJXYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h8H,5H2,1-3H3.
What are the key properties of 4,4-dimethylpent-1-yn-1-ol?
4,4-dimethylpent-1-yn-1-ol has a molecular weight of 112.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-yn-1-ol is sourced from PubChem (CID 18917145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).