2-buta-2,3-dienoxy-1-phenylethanone

C12H12O2 — CID 86015385

IUPAC2-buta-2,3-dienoxy-1-phenylethanone
SMILESC=C=CCOCC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h3-8H,1,9-10H2
InChIKeyWFLUJASORCBYOA-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.23
Rot. Bonds5

About 2-buta-2,3-dienoxy-1-phenylethanone

2-buta-2,3-dienoxy-1-phenylethanone (PubChem CID 86015385) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-buta-2,3-dienoxy-1-phenylethanone.

Molecular Properties

Compound Name2-buta-2,3-dienoxy-1-phenylethanone
PubChem CID86015385
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-buta-2,3-dienoxy-1-phenylethanone
SMILESC=C=CCOCC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h3-8H,1,9-10H2
InChIKeyWFLUJASORCBYOA-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenacyloxy-1-phenylethanone
CID 12781821
buta-2,3-dienoxymethylbenzene
CID 15393691
penta-3,4-dienyl benzoate
CID 11252454
1-(4-bromophenyl)-2-prop-2-enoxyethanone
CID 62030798
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
1-(3-chlorophenyl)-2-prop-2-enoxyethanone
CID 62030238
1-phenyl-2-(pyridin-4-ylmethoxy)ethanone
CID 23312308
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-phenylhexa-3,4-dien-1-one
CID 14250330
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
dimethyl(phenacyloxymethylidene)azanium
CID 24795646
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of 2-buta-2,3-dienoxy-1-phenylethanone?
The IUPAC name of 2-buta-2,3-dienoxy-1-phenylethanone (CID 86015385) is 2-buta-2,3-dienoxy-1-phenylethanone.
What is the SMILES notation for 2-buta-2,3-dienoxy-1-phenylethanone?
The canonical SMILES for 2-buta-2,3-dienoxy-1-phenylethanone is C=C=CCOCC(=O)c1ccccc1.
What is the InChIKey of 2-buta-2,3-dienoxy-1-phenylethanone?
The InChIKey is WFLUJASORCBYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h3-8H,1,9-10H2.
What are the key properties of 2-buta-2,3-dienoxy-1-phenylethanone?
2-buta-2,3-dienoxy-1-phenylethanone has a molecular weight of 188.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dienoxy-1-phenylethanone is sourced from PubChem (CID 86015385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).