ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate

C15H18O3 — CID 79977029

IUPACethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1C1CC1
InChIInChI=1S/C15H18O3/c1-2-18-15(17)10-9-14(16)13-6-4-3-5-12(13)11-7-8-11/h3-6,11H,2,7-10H2,1H3
InChIKeyIIRLLTJVZXYIBV-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.09
Rot. Bonds6

About ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate

ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate (PubChem CID 79977029) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
PubChem CID79977029
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1C1CC1
InChIInChI=1S/C15H18O3/c1-2-18-15(17)10-9-14(16)13-6-4-3-5-12(13)11-7-8-11/h3-6,11H,2,7-10H2,1H3
InChIKeyIIRLLTJVZXYIBV-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
CID 170994001
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 2-cyclobutylbenzoate
CID 106942755
3-amino-1-[2-(4-tert-butylcyclohexyl)phenyl]propan-1-one
CID 117464194
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
CID 11723416
3-amino-1-(2-cycloheptylphenyl)propan-1-one
CID 117365935
2-cyclopropylbenzohydrazide
CID 168909064
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl 3-(2-cyclopropylphenyl)-3-(dimethylamino)propanoate
CID 79982330
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate (CID 79977029) is ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccccc1C1CC1.
What is the InChIKey of ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate?
The InChIKey is IIRLLTJVZXYIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-18-15(17)10-9-14(16)13-6-4-3-5-12(13)11-7-8-11/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate?
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate has a molecular weight of 246.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate is sourced from PubChem (CID 79977029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).