4-ethoxypenta-2,4-dienyl acetate

C9H14O3 — CID 123296017

IUPAC4-ethoxypenta-2,4-dienyl acetate
SMILESC=C(C=CCOC(C)=O)OCC
InChIInChI=1S/C9H14O3/c1-4-11-8(2)6-5-7-12-9(3)10/h5-6H,2,4,7H2,1,3H3
InChIKeyAYYIAWJDVMKTJA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.66
Rot. Bonds5

About 4-ethoxypenta-2,4-dienyl acetate

4-ethoxypenta-2,4-dienyl acetate (PubChem CID 123296017) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-ethoxypenta-2,4-dienyl acetate.

Molecular Properties

Compound Name4-ethoxypenta-2,4-dienyl acetate
PubChem CID123296017
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-ethoxypenta-2,4-dienyl acetate
SMILESC=C(C=CCOC(C)=O)OCC
InChIInChI=1S/C9H14O3/c1-4-11-8(2)6-5-7-12-9(3)10/h5-6H,2,4,7H2,1,3H3
InChIKeyAYYIAWJDVMKTJA-UHFFFAOYSA-N
XLogP1.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
4-ethoxypenta-2,4-dienoic acid
CID 57246657
[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
CID 169106172
(2E)-4-ethoxypenta-2,4-dienoic acid
CID 87744766
[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
CID 100943080
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723

Frequently Asked Questions

What is the IUPAC name of 4-ethoxypenta-2,4-dienyl acetate?
The IUPAC name of 4-ethoxypenta-2,4-dienyl acetate (CID 123296017) is 4-ethoxypenta-2,4-dienyl acetate.
What is the SMILES notation for 4-ethoxypenta-2,4-dienyl acetate?
The canonical SMILES for 4-ethoxypenta-2,4-dienyl acetate is C=C(C=CCOC(C)=O)OCC.
What is the InChIKey of 4-ethoxypenta-2,4-dienyl acetate?
The InChIKey is AYYIAWJDVMKTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-11-8(2)6-5-7-12-9(3)10/h5-6H,2,4,7H2,1,3H3.
What are the key properties of 4-ethoxypenta-2,4-dienyl acetate?
4-ethoxypenta-2,4-dienyl acetate has a molecular weight of 170.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxypenta-2,4-dienyl acetate is sourced from PubChem (CID 123296017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).