6-hydroxy-2,2-dimethylhex-4-yn-3-one

C8H12O2 — CID 118328438

IUPAC6-hydroxy-2,2-dimethylhex-4-yn-3-one
SMILESCC(C)(C)C(=O)C#CCO
InChIInChI=1S/C8H12O2/c1-8(2,3)7(10)5-4-6-9/h9H,6H2,1-3H3
InChIKeyZOQMADMOUKAVDQ-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.60
Rot. Bonds

About 6-hydroxy-2,2-dimethylhex-4-yn-3-one

6-hydroxy-2,2-dimethylhex-4-yn-3-one (PubChem CID 118328438) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethylhex-4-yn-3-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethylhex-4-yn-3-one
PubChem CID118328438
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name6-hydroxy-2,2-dimethylhex-4-yn-3-one
SMILESCC(C)(C)C(=O)C#CCO
InChIInChI=1S/C8H12O2/c1-8(2,3)7(10)5-4-6-9/h9H,6H2,1-3H3
InChIKeyZOQMADMOUKAVDQ-UHFFFAOYSA-N
XLogP0.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethylhex-4-yn-3-one?
The IUPAC name of 6-hydroxy-2,2-dimethylhex-4-yn-3-one (CID 118328438) is 6-hydroxy-2,2-dimethylhex-4-yn-3-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethylhex-4-yn-3-one?
The canonical SMILES for 6-hydroxy-2,2-dimethylhex-4-yn-3-one is CC(C)(C)C(=O)C#CCO.
What is the InChIKey of 6-hydroxy-2,2-dimethylhex-4-yn-3-one?
The InChIKey is ZOQMADMOUKAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2,3)7(10)5-4-6-9/h9H,6H2,1-3H3.
What are the key properties of 6-hydroxy-2,2-dimethylhex-4-yn-3-one?
6-hydroxy-2,2-dimethylhex-4-yn-3-one has a molecular weight of 140.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethylhex-4-yn-3-one is sourced from PubChem (CID 118328438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).