(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate

C20H26O3 — CID 123808120

IUPAC(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
SMILESCc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1
InChIInChI=1S/C20H26O3/c1-14-5-7-15(8-6-14)13-23-19(21)4-2-3-17-11-16-9-10-18(12-16)20(17)22/h5-8,16-18H,2-4,9-13H2,1H3
InChIKeyBKRLGJYSVZTECT-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.21
Rot. Bonds6

About (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate

(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate (PubChem CID 123808120) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
PubChem CID123808120
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
SMILESCc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1
InChIInChI=1S/C20H26O3/c1-14-5-7-15(8-6-14)13-23-19(21)4-2-3-17-11-16-9-10-18(12-16)20(17)22/h5-8,16-18H,2-4,9-13H2,1H3
InChIKeyBKRLGJYSVZTECT-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The IUPAC name of (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate (CID 123808120) is (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The canonical SMILES for (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate is Cc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The InChIKey is BKRLGJYSVZTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-14-5-7-15(8-6-14)13-23-19(21)4-2-3-17-11-16-9-10-18(12-16)20(17)22/h5-8,16-18H,2-4,9-13H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate has a molecular weight of 314.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate is sourced from PubChem (CID 123808120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).