methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate

C16H20O3 — CID 116506694

IUPACmethyl 5-(4-cyclobutylphenyl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C16H20O3/c1-19-16(18)10-9-15(17)11-12-5-7-14(8-6-12)13-3-2-4-13/h5-8,13H,2-4,9-11H2,1H3
InChIKeyPLQCFCMRSHELIP-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.02
Rot. Bonds6

About methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate

methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate (PubChem CID 116506694) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-cyclobutylphenyl)-4-oxopentanoate
PubChem CID116506694
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 5-(4-cyclobutylphenyl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C16H20O3/c1-19-16(18)10-9-15(17)11-12-5-7-14(8-6-12)13-3-2-4-13/h5-8,13H,2-4,9-11H2,1H3
InChIKeyPLQCFCMRSHELIP-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate?
The IUPAC name of methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate (CID 116506694) is methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate.
What is the SMILES notation for methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate?
The canonical SMILES for methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate is COC(=O)CCC(=O)Cc1ccc(C2CCC2)cc1.
What is the InChIKey of methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate?
The InChIKey is PLQCFCMRSHELIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-19-16(18)10-9-15(17)11-12-5-7-14(8-6-12)13-3-2-4-13/h5-8,13H,2-4,9-11H2,1H3.
What are the key properties of methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate?
methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate has a molecular weight of 260.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate is sourced from PubChem (CID 116506694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).