2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one

C11H20O3 — CID 121221634

IUPAC2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)(CCC(=O)C(C)(C)O)OC
InChIInChI=1S/C11H20O3/c1-6-11(4,14-5)8-7-9(12)10(2,3)13/h6,13H,1,7-8H2,2-5H3
InChIKeyAZADGRIBMCHLGA-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.70
Rot. Bonds6

About 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one

2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one (PubChem CID 121221634) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one.

Molecular Properties

Compound Name2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one
PubChem CID121221634
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)(CCC(=O)C(C)(C)O)OC
InChIInChI=1S/C11H20O3/c1-6-11(4,14-5)8-7-9(12)10(2,3)13/h6,13H,1,7-8H2,2-5H3
InChIKeyAZADGRIBMCHLGA-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one?
The IUPAC name of 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one (CID 121221634) is 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one.
What is the SMILES notation for 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one?
The canonical SMILES for 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one is C=CC(C)(CCC(=O)C(C)(C)O)OC.
What is the InChIKey of 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one?
The InChIKey is AZADGRIBMCHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-11(4,14-5)8-7-9(12)10(2,3)13/h6,13H,1,7-8H2,2-5H3.
What are the key properties of 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one?
2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one has a molecular weight of 200.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methoxy-2,6-dimethyloct-7-en-3-one is sourced from PubChem (CID 121221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).