6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one

C10H14O2 — CID 10855856

IUPAC6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one
SMILESC#CC(C)(O)CCC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-5-10(4,12)7-6-9(11)8(2)3/h1,12H,2,6-7H2,3-4H3
InChIKeyGJHLNZODLVERGR-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.30
Rot. Bonds4

About 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one

6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one (PubChem CID 10855856) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one.

Molecular Properties

Compound Name6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one
PubChem CID10855856
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one
SMILESC#CC(C)(O)CCC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-5-10(4,12)7-6-9(11)8(2)3/h1,12H,2,6-7H2,3-4H3
InChIKeyGJHLNZODLVERGR-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-2,6-dimethyloct-1-en-7-yn-3-one?
The IUPAC name of 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one (CID 10855856) is 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one.
What is the SMILES notation for 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one?
The canonical SMILES for 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one is C#CC(C)(O)CCC(=O)C(=C)C.
What is the InChIKey of 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one?
The InChIKey is GJHLNZODLVERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-10(4,12)7-6-9(11)8(2)3/h1,12H,2,6-7H2,3-4H3.
What are the key properties of 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one?
6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6-dimethyloct-1-en-7-yn-3-one is sourced from PubChem (CID 10855856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).