4,4-dimethylpent-1-yn-3-ol

C7H12O — CID 4914498

IUPAC4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h1,6,8H,2-4H3
InChIKeyILPLTEOGHOQFHJ-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.03
Rot. Bonds

About 4,4-dimethylpent-1-yn-3-ol

4,4-dimethylpent-1-yn-3-ol (PubChem CID 4914498) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4,4-dimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name4,4-dimethylpent-1-yn-3-ol
PubChem CID4914498
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h1,6,8H,2-4H3
InChIKeyILPLTEOGHOQFHJ-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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-3-ol?
The IUPAC name of 4,4-dimethylpent-1-yn-3-ol (CID 4914498) is 4,4-dimethylpent-1-yn-3-ol.
What is the SMILES notation for 4,4-dimethylpent-1-yn-3-ol?
The canonical SMILES for 4,4-dimethylpent-1-yn-3-ol is C#CC(O)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-1-yn-3-ol?
The InChIKey is ILPLTEOGHOQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h1,6,8H,2-4H3.
What are the key properties of 4,4-dimethylpent-1-yn-3-ol?
4,4-dimethylpent-1-yn-3-ol has a molecular weight of 112.17 g/mol, XLogP of 1.03, 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-3-ol is sourced from PubChem (CID 4914498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).