3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one

C13H22O3 — CID 139919532

IUPAC3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one
SMILESC=C(C)C(OCC)C(=O)C(OCC)C(=C)C
InChIInChI=1S/C13H22O3/c1-7-15-12(9(3)4)11(14)13(10(5)6)16-8-2/h12-13H,3,5,7-8H2,1-2,4,6H3
InChIKeyFDDPMJGCNDIOLZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.52
Rot. Bonds8

About 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one

3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one (PubChem CID 139919532) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one.

Molecular Properties

Compound Name3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one
PubChem CID139919532
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one
SMILESC=C(C)C(OCC)C(=O)C(OCC)C(=C)C
InChIInChI=1S/C13H22O3/c1-7-15-12(9(3)4)11(14)13(10(5)6)16-8-2/h12-13H,3,5,7-8H2,1-2,4,6H3
InChIKeyFDDPMJGCNDIOLZ-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one?
The IUPAC name of 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one (CID 139919532) is 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one?
The canonical SMILES for 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one is C=C(C)C(OCC)C(=O)C(OCC)C(=C)C.
What is the InChIKey of 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one?
The InChIKey is FDDPMJGCNDIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-15-12(9(3)4)11(14)13(10(5)6)16-8-2/h12-13H,3,5,7-8H2,1-2,4,6H3.
What are the key properties of 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one?
3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-2,6-dimethylhepta-1,6-dien-4-one is sourced from PubChem (CID 139919532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).