1-(2-ethenylphenyl)ethanone;prop-2-enoic acid

C13H14O3 — CID 175101646

IUPAC1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ccccc1C(C)=O
InChIInChI=1S/C10H10O.C3H4O2/c1-3-9-6-4-5-7-10(9)8(2)11;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyJQZSAGQFNPOSDV-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.79
Rot. Bonds3

About 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid

1-(2-ethenylphenyl)ethanone;prop-2-enoic acid (PubChem CID 175101646) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid.

Molecular Properties

Compound Name1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
PubChem CID175101646
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1ccccc1C(C)=O
InChIInChI=1S/C10H10O.C3H4O2/c1-3-9-6-4-5-7-10(9)8(2)11;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyJQZSAGQFNPOSDV-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
CID 174866821
1-phenylethanone;prop-2-enoic acid
CID 67861534
1-[2-(2-ethenylphenyl)phenyl]ethanone
CID 102225851
2-ethenylbenzoic acid;europium
CID 174925184
(Z)-2,3-bis(2-ethenylphenyl)but-2-enedioic acid
CID 21425657
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
benzoic acid;2-ethenylbenzoic acid
CID 158841861
1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
CID 172775927
2-ethenyl-N-phenylbenzamide
CID 12541487
ethane;bis(1-ethenyl-2-prop-1-en-2-ylbenzene)
CID 144540747

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid?
The IUPAC name of 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid (CID 175101646) is 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid.
What is the SMILES notation for 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid?
The canonical SMILES for 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid is C=CC(=O)O.C=Cc1ccccc1C(C)=O.
What is the InChIKey of 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid?
The InChIKey is JQZSAGQFNPOSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C3H4O2/c1-3-9-6-4-5-7-10(9)8(2)11;1-2-3(4)5/h3-7H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid?
1-(2-ethenylphenyl)ethanone;prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylphenyl)ethanone;prop-2-enoic acid is sourced from PubChem (CID 175101646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).