2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone

C14H18O2 — CID 62031383

IUPAC2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H18O2/c1-4-5-8-16-10-14(15)13-7-6-11(2)9-12(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyATCGBKUWVOCTIB-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.08
Rot. Bonds6

About 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone

2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone (PubChem CID 62031383) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
PubChem CID62031383
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
SMILESC=CCCOCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H18O2/c1-4-5-8-16-10-14(15)13-7-6-11(2)9-12(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyATCGBKUWVOCTIB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.08
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-methylphenyl)ethanone
CID 62029141
1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956283
2-(2-cyclopropylethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 106203148
2-(2,2-difluoroethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 82006063
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
1-(2-methoxy-4-methylphenyl)-2-prop-2-enoxyethanone
CID 62029110
2-but-3-enoxy-1-(4-ethylphenyl)ethanone
CID 62031033
2-but-3-enoxy-1-(2-fluorophenyl)ethanone
CID 62030066
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
1-(2,4-dimethylphenyl)-2-(furan-2-ylmethoxy)ethanone
CID 62029059
1-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methoxy]ethanone
CID 63936552
2-[(3-chlorophenyl)methoxy]-1-(2,4-dimethylphenyl)ethanone
CID 65125946

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone (CID 62031383) is 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone is C=CCCOCC(=O)c1ccc(C)cc1C.
What is the InChIKey of 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is ATCGBKUWVOCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-8-16-10-14(15)13-7-6-11(2)9-12(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3.
What are the key properties of 2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone?
2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 218.30 g/mol, XLogP of 3.08, 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-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 62031383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).