(2-acetylphenyl) 3-methylbut-2-enoate

C13H14O3 — CID 86069754

IUPAC(2-acetylphenyl) 3-methylbut-2-enoate
SMILESCC(=O)c1ccccc1OC(=O)C=C(C)C
InChIInChI=1S/C13H14O3/c1-9(2)8-13(15)16-12-7-5-4-6-11(12)10(3)14/h4-8H,1-3H3
InChIKeyFBFWNAJRZKRNIF-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.76
Rot. Bonds3

About (2-acetylphenyl) 3-methylbut-2-enoate

(2-acetylphenyl) 3-methylbut-2-enoate (PubChem CID 86069754) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2-acetylphenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-methylbut-2-enoate
PubChem CID86069754
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2-acetylphenyl) 3-methylbut-2-enoate
SMILESCC(=O)c1ccccc1OC(=O)C=C(C)C
InChIInChI=1S/C13H14O3/c1-9(2)8-13(15)16-12-7-5-4-6-11(12)10(3)14/h4-8H,1-3H3
InChIKeyFBFWNAJRZKRNIF-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787
(2-acetylphenyl) methyl carbonate
CID 14493761
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate
CID 122218222
(2-acetylphenyl) 2-bromoacetate
CID 58158821
(2-acetylphenyl) 2,2-diphenylacetate
CID 134840846
(2-acetylphenyl) (2-formylphenyl) carbonate;ethene
CID 142249621
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
CID 558246
1-(2-acetylphenyl)ethanone;methane
CID 158210616

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3-methylbut-2-enoate?
The IUPAC name of (2-acetylphenyl) 3-methylbut-2-enoate (CID 86069754) is (2-acetylphenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (2-acetylphenyl) 3-methylbut-2-enoate?
The canonical SMILES for (2-acetylphenyl) 3-methylbut-2-enoate is CC(=O)c1ccccc1OC(=O)C=C(C)C.
What is the InChIKey of (2-acetylphenyl) 3-methylbut-2-enoate?
The InChIKey is FBFWNAJRZKRNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(2)8-13(15)16-12-7-5-4-6-11(12)10(3)14/h4-8H,1-3H3.
What are the key properties of (2-acetylphenyl) 3-methylbut-2-enoate?
(2-acetylphenyl) 3-methylbut-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 86069754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).