propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate

C16H20O3 — CID 79979795

IUPACpropyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cccc(C2CC2)c1
InChIInChI=1S/C16H20O3/c1-2-10-19-16(18)9-8-15(17)14-5-3-4-13(11-14)12-6-7-12/h3-5,11-12H,2,6-10H2,1H3
InChIKeyAGEJXCHRNHNMNM-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.48
Rot. Bonds7

About propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate

propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate (PubChem CID 79979795) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
PubChem CID79979795
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namepropyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cccc(C2CC2)c1
InChIInChI=1S/C16H20O3/c1-2-10-19-16(18)9-8-15(17)14-5-3-4-13(11-14)12-6-7-12/h3-5,11-12H,2,6-10H2,1H3
InChIKeyAGEJXCHRNHNMNM-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
CID 113329070
propyl 4-oxo-4-quinolin-6-ylbutanoate
CID 63968471
3-amino-1-(3-cycloheptylphenyl)propan-1-one
CID 117365936
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
CID 117338436
3-cyclopropyl-N,N-dimethylaniline;propyl acetate
CID 70638939
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
3-amino-1-(3-cyclobutylphenyl)pentan-1-one
CID 114607770
3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
CID 117316972
hexyl 4-oxo-4-phenylbutanoate
CID 12510433

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate (CID 79979795) is propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1cccc(C2CC2)c1.
What is the InChIKey of propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate?
The InChIKey is AGEJXCHRNHNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-10-19-16(18)9-8-15(17)14-5-3-4-13(11-14)12-6-7-12/h3-5,11-12H,2,6-10H2,1H3.
What are the key properties of propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate?
propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate has a molecular weight of 260.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate is sourced from PubChem (CID 79979795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).