4,5-diethoxyhex-4-en-2-one

C10H18O3 — CID 150194867

IUPAC4,5-diethoxyhex-4-en-2-one
SMILESCCOC(C)=C(CC(C)=O)OCC
InChIInChI=1S/C10H18O3/c1-5-12-9(4)10(13-6-2)7-8(3)11/h5-7H2,1-4H3
InChIKeyFOFPXYVLYOMIHJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.27
Rot. Bonds6

About 4,5-diethoxyhex-4-en-2-one

4,5-diethoxyhex-4-en-2-one (PubChem CID 150194867) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,5-diethoxyhex-4-en-2-one.

Molecular Properties

Compound Name4,5-diethoxyhex-4-en-2-one
PubChem CID150194867
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4,5-diethoxyhex-4-en-2-one
SMILESCCOC(C)=C(CC(C)=O)OCC
InChIInChI=1S/C10H18O3/c1-5-12-9(4)10(13-6-2)7-8(3)11/h5-7H2,1-4H3
InChIKeyFOFPXYVLYOMIHJ-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4,5-Dibutoxypent-4-en-2-one
CID 139599900
4-Methoxy-3,5-dimethylhex-4-en-2-one
CID 59088279
4-Propan-2-yloxyhex-4-en-2-one
CID 117804727
4-Methoxy-5-methylhex-4-en-2-one
CID 21718636
1-(3,4-dihydro-2H-pyran-6-yl)propan-2-one
CID 84020663

Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxyhex-4-en-2-one?
The IUPAC name of 4,5-diethoxyhex-4-en-2-one (CID 150194867) is 4,5-diethoxyhex-4-en-2-one.
What is the SMILES notation for 4,5-diethoxyhex-4-en-2-one?
The canonical SMILES for 4,5-diethoxyhex-4-en-2-one is CCOC(C)=C(CC(C)=O)OCC.
What is the InChIKey of 4,5-diethoxyhex-4-en-2-one?
The InChIKey is FOFPXYVLYOMIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-12-9(4)10(13-6-2)7-8(3)11/h5-7H2,1-4H3.
What are the key properties of 4,5-diethoxyhex-4-en-2-one?
4,5-diethoxyhex-4-en-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxyhex-4-en-2-one is sourced from PubChem (CID 150194867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).