1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one

C12H24O3 — CID 20665569

IUPAC1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCOCCCOC
InChIInChI=1S/C12H24O3/c1-5-12(2,3)11(13)7-10-15-9-6-8-14-4/h5-10H2,1-4H3
InChIKeyCHDWJEJNQHCJFX-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.43
Rot. Bonds9

About 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one

1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one (PubChem CID 20665569) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one.

Molecular Properties

Compound Name1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one
PubChem CID20665569
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCOCCCOC
InChIInChI=1S/C12H24O3/c1-5-12(2,3)11(13)7-10-15-9-6-8-14-4/h5-10H2,1-4H3
InChIKeyCHDWJEJNQHCJFX-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.43
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-(3-methoxypropoxy)-4,4-dimethylhexan-3-one?
The IUPAC name of 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one (CID 20665569) is 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one.
What is the SMILES notation for 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one?
The canonical SMILES for 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one is CCC(C)(C)C(=O)CCOCCCOC.
What is the InChIKey of 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one?
The InChIKey is CHDWJEJNQHCJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-12(2,3)11(13)7-10-15-9-6-8-14-4/h5-10H2,1-4H3.
What are the key properties of 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one?
1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one has a molecular weight of 216.32 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropoxy)-4,4-dimethylhexan-3-one is sourced from PubChem (CID 20665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).