4,6-diethoxyhex-4-en-2-one

C10H18O3 — CID 151227780

IUPAC4,6-diethoxyhex-4-en-2-one
SMILESCCOCC=C(CC(C)=O)OCC
InChIInChI=1S/C10H18O3/c1-4-12-7-6-10(13-5-2)8-9(3)11/h6H,4-5,7-8H2,1-3H3
InChIKeyNNQBRIPFWCXRMJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds7

About 4,6-diethoxyhex-4-en-2-one

4,6-diethoxyhex-4-en-2-one (PubChem CID 151227780) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,6-diethoxyhex-4-en-2-one.

Molecular Properties

Compound Name4,6-diethoxyhex-4-en-2-one
PubChem CID151227780
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4,6-diethoxyhex-4-en-2-one
SMILESCCOCC=C(CC(C)=O)OCC
InChIInChI=1S/C10H18O3/c1-4-12-7-6-10(13-5-2)8-9(3)11/h6H,4-5,7-8H2,1-3H3
InChIKeyNNQBRIPFWCXRMJ-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethoxyhex-4-en-2-one?
The IUPAC name of 4,6-diethoxyhex-4-en-2-one (CID 151227780) is 4,6-diethoxyhex-4-en-2-one.
What is the SMILES notation for 4,6-diethoxyhex-4-en-2-one?
The canonical SMILES for 4,6-diethoxyhex-4-en-2-one is CCOCC=C(CC(C)=O)OCC.
What is the InChIKey of 4,6-diethoxyhex-4-en-2-one?
The InChIKey is NNQBRIPFWCXRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-12-7-6-10(13-5-2)8-9(3)11/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 4,6-diethoxyhex-4-en-2-one?
4,6-diethoxyhex-4-en-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethoxyhex-4-en-2-one is sourced from PubChem (CID 151227780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).