ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate

C14H16O3 — CID 170994001

IUPACethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1C1CC1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)9-13(15)12-6-4-3-5-11(12)10-7-8-10/h3-6,10H,2,7-9H2,1H3
InChIKeyICRIOKSDAWPPTA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate

ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate (PubChem CID 170994001) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
PubChem CID170994001
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1C1CC1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)9-13(15)12-6-4-3-5-11(12)10-7-8-10/h3-6,10H,2,7-9H2,1H3
InChIKeyICRIOKSDAWPPTA-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
CID 11333726
ethyl 3-(2-cyclopropylphenyl)-3-(dimethylamino)propanoate
CID 79982330
2-cyclopropylbenzohydrazide
CID 168909064
CID 6332799
CID 6332799
4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
CID 79977145
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
4-(2-propanoylphenyl)piperidine-1-carboxamide
CID 67620660
3-amino-1-[2-(4-tert-butylcyclohexyl)phenyl]propan-1-one
CID 117464194
3-amino-1-(2-cycloheptylphenyl)propan-1-one
CID 117365935

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate (CID 170994001) is ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccccc1C1CC1.
What is the InChIKey of ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate?
The InChIKey is ICRIOKSDAWPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-14(16)9-13(15)12-6-4-3-5-11(12)10-7-8-10/h3-6,10H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate?
ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate has a molecular weight of 232.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate is sourced from PubChem (CID 170994001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).