1,5-diethoxypenta-1,4-dien-3-one

C9H14O3 — CID 72740830

IUPAC1,5-diethoxypenta-1,4-dien-3-one
SMILESCCOC=CC(=O)C=COCC
InChIInChI=1S/C9H14O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3
InChIKeyOVIHNOKUMCYFLH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.66
Rot. Bonds6

About 1,5-diethoxypenta-1,4-dien-3-one

1,5-diethoxypenta-1,4-dien-3-one (PubChem CID 72740830) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,5-diethoxypenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-diethoxypenta-1,4-dien-3-one
PubChem CID72740830
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,5-diethoxypenta-1,4-dien-3-one
SMILESCCOC=CC(=O)C=COCC
InChIInChI=1S/C9H14O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3
InChIKeyOVIHNOKUMCYFLH-UHFFFAOYSA-N
XLogP1.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethoxypenta-1,4-dien-3-one?
The IUPAC name of 1,5-diethoxypenta-1,4-dien-3-one (CID 72740830) is 1,5-diethoxypenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-diethoxypenta-1,4-dien-3-one?
The canonical SMILES for 1,5-diethoxypenta-1,4-dien-3-one is CCOC=CC(=O)C=COCC.
What is the InChIKey of 1,5-diethoxypenta-1,4-dien-3-one?
The InChIKey is OVIHNOKUMCYFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,5-diethoxypenta-1,4-dien-3-one?
1,5-diethoxypenta-1,4-dien-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethoxypenta-1,4-dien-3-one is sourced from PubChem (CID 72740830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).