[(E)-but-2-enyl] 4-ethoxybenzoate

C13H16O3 — CID 78830423

IUPAC[(E)-but-2-enyl] 4-ethoxybenzoate
SMILESC/C=C/COC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C13H16O3/c1-3-5-10-16-13(14)11-6-8-12(9-7-11)15-4-2/h3,5-9H,4,10H2,1-2H3/b5-3+
InChIKeyWPBZXPZKRHNLMB-HWKANZROSA-N
MW220.27 g/mol
LogP2.82
Rot. Bonds5

About [(E)-but-2-enyl] 4-ethoxybenzoate

[(E)-but-2-enyl] 4-ethoxybenzoate (PubChem CID 78830423) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(E)-but-2-enyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 4-ethoxybenzoate
PubChem CID78830423
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(E)-but-2-enyl] 4-ethoxybenzoate
SMILESC/C=C/COC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C13H16O3/c1-3-5-10-16-13(14)11-6-8-12(9-7-11)15-4-2/h3,5-9H,4,10H2,1-2H3/b5-3+
InChIKeyWPBZXPZKRHNLMB-HWKANZROSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
ethyl 3-but-2-enoxybenzoate
CID 57207462
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[2-(carbamoylamino)-2-oxoethyl] 4-ethoxybenzoate
CID 2521893

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 4-ethoxybenzoate?
The IUPAC name of [(E)-but-2-enyl] 4-ethoxybenzoate (CID 78830423) is [(E)-but-2-enyl] 4-ethoxybenzoate.
What is the SMILES notation for [(E)-but-2-enyl] 4-ethoxybenzoate?
The canonical SMILES for [(E)-but-2-enyl] 4-ethoxybenzoate is C/C=C/COC(=O)c1ccc(OCC)cc1.
What is the InChIKey of [(E)-but-2-enyl] 4-ethoxybenzoate?
The InChIKey is WPBZXPZKRHNLMB-HWKANZROSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-5-10-16-13(14)11-6-8-12(9-7-11)15-4-2/h3,5-9H,4,10H2,1-2H3/b5-3+.
What are the key properties of [(E)-but-2-enyl] 4-ethoxybenzoate?
[(E)-but-2-enyl] 4-ethoxybenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 4-ethoxybenzoate is sourced from PubChem (CID 78830423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).