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

C13H16O2 — CID 62029141

IUPAC2-but-3-enoxy-1-(4-methylphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-3-4-9-15-10-13(14)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3
InChIKeyQFFDBPSITGKGKF-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.77
Rot. Bonds6

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

2-but-3-enoxy-1-(4-methylphenyl)ethanone (PubChem CID 62029141) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-but-3-enoxy-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-but-3-enoxy-1-(4-methylphenyl)ethanone
PubChem CID62029141
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-but-3-enoxy-1-(4-methylphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-3-4-9-15-10-13(14)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3
InChIKeyQFFDBPSITGKGKF-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxyphenyl)ethanone
CID 62031391
2-but-3-enoxy-1-(4-ethylphenyl)ethanone
CID 62031033
2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
CID 62031383
but-3-enyl 4-methylbenzoate
CID 13040417
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
pent-4-enyl 4-methylbenzoate
CID 176964104
2-amino-N-(2-but-3-enoxyethyl)-2-(4-methylphenyl)acetamide
CID 106398332
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
2-but-3-enoxy-1-(2-fluorophenyl)ethanone
CID 62030066
1-(4-bromophenyl)-2-prop-2-enoxyethanone
CID 62030798
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
4-(2-propoxyacetyl)benzoic acid
CID 57076032

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-but-3-enoxy-1-(4-methylphenyl)ethanone (CID 62029141) is 2-but-3-enoxy-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-but-3-enoxy-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-but-3-enoxy-1-(4-methylphenyl)ethanone is C=CCCOCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-but-3-enoxy-1-(4-methylphenyl)ethanone?
The InChIKey is QFFDBPSITGKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-9-15-10-13(14)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3.
What are the key properties of 2-but-3-enoxy-1-(4-methylphenyl)ethanone?
2-but-3-enoxy-1-(4-methylphenyl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 62029141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).