1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one

C11H22O3 — CID 58408834

IUPAC1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one
SMILESCOCCOCC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O3/c1-11(2,3)6-5-10(12)9-14-8-7-13-4/h5-9H2,1-4H3
InChIKeyBKHZIAYYOPIUKB-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.04
Rot. Bonds7

About 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one

1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one (PubChem CID 58408834) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one
PubChem CID58408834
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one
SMILESCOCCOCC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O3/c1-11(2,3)6-5-10(12)9-14-8-7-13-4/h5-9H2,1-4H3
InChIKeyBKHZIAYYOPIUKB-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one (CID 58408834) is 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one is COCCOCC(=O)CCC(C)(C)C.
What is the InChIKey of 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one?
The InChIKey is BKHZIAYYOPIUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-11(2,3)6-5-10(12)9-14-8-7-13-4/h5-9H2,1-4H3.
What are the key properties of 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one?
1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one has a molecular weight of 202.29 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 58408834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).