4,4-diethoxy-2,5-dimethylhexan-3-one

C12H24O3 — CID 21326020

IUPAC4,4-diethoxy-2,5-dimethylhexan-3-one
SMILESCCOC(OCC)(C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H24O3/c1-7-14-12(10(5)6,15-8-2)11(13)9(3)4/h9-10H,7-8H2,1-6H3
InChIKeyOBSRYHNPNYENOM-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.64
Rot. Bonds7

About 4,4-diethoxy-2,5-dimethylhexan-3-one

4,4-diethoxy-2,5-dimethylhexan-3-one (PubChem CID 21326020) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 4,4-diethoxy-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name4,4-diethoxy-2,5-dimethylhexan-3-one
PubChem CID21326020
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name4,4-diethoxy-2,5-dimethylhexan-3-one
SMILESCCOC(OCC)(C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H24O3/c1-7-14-12(10(5)6,15-8-2)11(13)9(3)4/h9-10H,7-8H2,1-6H3
InChIKeyOBSRYHNPNYENOM-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2,5-dimethylhexan-3-one?
The IUPAC name of 4,4-diethoxy-2,5-dimethylhexan-3-one (CID 21326020) is 4,4-diethoxy-2,5-dimethylhexan-3-one.
What is the SMILES notation for 4,4-diethoxy-2,5-dimethylhexan-3-one?
The canonical SMILES for 4,4-diethoxy-2,5-dimethylhexan-3-one is CCOC(OCC)(C(=O)C(C)C)C(C)C.
What is the InChIKey of 4,4-diethoxy-2,5-dimethylhexan-3-one?
The InChIKey is OBSRYHNPNYENOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7-14-12(10(5)6,15-8-2)11(13)9(3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of 4,4-diethoxy-2,5-dimethylhexan-3-one?
4,4-diethoxy-2,5-dimethylhexan-3-one has a molecular weight of 216.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2,5-dimethylhexan-3-one is sourced from PubChem (CID 21326020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).