2-but-3-enoxy-1-(4-methoxyphenyl)ethanone

C13H16O3 — CID 62031391

IUPAC2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-4-9-16-10-13(14)11-5-7-12(15-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3
InChIKeyLBLYQBOYKDXVQU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.47
Rot. Bonds7

About 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone

2-but-3-enoxy-1-(4-methoxyphenyl)ethanone (PubChem CID 62031391) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
PubChem CID62031391
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-4-9-16-10-13(14)11-5-7-12(15-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3
InChIKeyLBLYQBOYKDXVQU-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enoxy-1-(4-methylphenyl)ethanone
CID 62029141
2-but-3-enoxy-1-(4-ethylphenyl)ethanone
CID 62031033
1-(4-methoxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethanone
CID 112588381
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate
CID 102236855
2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
CID 62031383
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanone
CID 62381534
[2-(4-methoxyphenyl)-2-oxoethyl] (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 54499309
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone (CID 62031391) is 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone is C=CCCOCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone?
The InChIKey is LBLYQBOYKDXVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-9-16-10-13(14)11-5-7-12(15-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3.
What are the key properties of 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone?
2-but-3-enoxy-1-(4-methoxyphenyl)ethanone has a molecular weight of 220.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 62031391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).