ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate

C14H16O3 — CID 11333726

IUPACethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
SMILESC=C(C)c1ccccc1C(=O)CC(=O)OCC
InChIInChI=1S/C14H16O3/c1-4-17-14(16)9-13(15)12-8-6-5-7-11(12)10(2)3/h5-8H,2,4,9H2,1,3H3
InChIKeyXGBCFWXIYUQNJE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.86
Rot. Bonds5

About ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate

ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate (PubChem CID 11333726) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
PubChem CID11333726
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
SMILESC=C(C)c1ccccc1C(=O)CC(=O)OCC
InChIInChI=1S/C14H16O3/c1-4-17-14(16)9-13(15)12-8-6-5-7-11(12)10(2)3/h5-8H,2,4,9H2,1,3H3
InChIKeyXGBCFWXIYUQNJE-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-(2-methylphenyl)-4-oxobutanoate
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ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
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ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
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ethyl 4-(2-chlorophenyl)-4-oxobutanoate
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ethyl 3-anilino-3-oxopropanoate
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ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
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ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
CID 118271514

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate (CID 11333726) is ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate is C=C(C)c1ccccc1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate?
The InChIKey is XGBCFWXIYUQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-17-14(16)9-13(15)12-8-6-5-7-11(12)10(2)3/h5-8H,2,4,9H2,1,3H3.
What are the key properties of ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate?
ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate has a molecular weight of 232.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate is sourced from PubChem (CID 11333726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).