(2-prop-2-enoylphenyl) 2-oxoacetate

C11H8O4 — CID 87741605

IUPAC(2-prop-2-enoylphenyl) 2-oxoacetate
SMILESC=CC(=O)c1ccccc1OC(=O)C=O
InChIInChI=1S/C11H8O4/c1-2-9(13)8-5-3-4-6-10(8)15-11(14)7-12/h2-7H,1H2
InChIKeyXMDHVGWNVHEWSQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.16
Rot. Bonds4

About (2-prop-2-enoylphenyl) 2-oxoacetate

(2-prop-2-enoylphenyl) 2-oxoacetate (PubChem CID 87741605) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is (2-prop-2-enoylphenyl) 2-oxoacetate.

Molecular Properties

Compound Name(2-prop-2-enoylphenyl) 2-oxoacetate
PubChem CID87741605
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name(2-prop-2-enoylphenyl) 2-oxoacetate
SMILESC=CC(=O)c1ccccc1OC(=O)C=O
InChIInChI=1S/C11H8O4/c1-2-9(13)8-5-3-4-6-10(8)15-11(14)7-12/h2-7H,1H2
InChIKeyXMDHVGWNVHEWSQ-UHFFFAOYSA-N
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-prop-2-enylphenyl) 2-oxoacetate
CID 87234163
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
[2-(2,4-dichlorobenzoyl)phenyl] prop-2-enoate
CID 140539986
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
CID 151855103
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
naphthalen-1-yl prop-2-enoate
CID 10192638
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
phthalic acid;prop-2-eneperoxoic acid
CID 159200094

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enoylphenyl) 2-oxoacetate?
The IUPAC name of (2-prop-2-enoylphenyl) 2-oxoacetate (CID 87741605) is (2-prop-2-enoylphenyl) 2-oxoacetate.
What is the SMILES notation for (2-prop-2-enoylphenyl) 2-oxoacetate?
The canonical SMILES for (2-prop-2-enoylphenyl) 2-oxoacetate is C=CC(=O)c1ccccc1OC(=O)C=O.
What is the InChIKey of (2-prop-2-enoylphenyl) 2-oxoacetate?
The InChIKey is XMDHVGWNVHEWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-2-9(13)8-5-3-4-6-10(8)15-11(14)7-12/h2-7H,1H2.
What are the key properties of (2-prop-2-enoylphenyl) 2-oxoacetate?
(2-prop-2-enoylphenyl) 2-oxoacetate has a molecular weight of 204.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enoylphenyl) 2-oxoacetate is sourced from PubChem (CID 87741605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).