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

C23H32O3 — CID 123547945

IUPAC(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
SMILESCCCCc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1
InChIInChI=1S/C23H32O3/c1-2-3-5-17-8-10-18(11-9-17)16-26-22(24)7-4-6-20-14-19-12-13-21(15-19)23(20)25/h8-11,19-21H,2-7,12-16H2,1H3
InChIKeyBYFJDRRMULNOSR-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.25
Rot. Bonds9

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

(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate (PubChem CID 123547945) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate.

Molecular Properties

Compound Name(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
PubChem CID123547945
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
SMILESCCCCc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1
InChIInChI=1S/C23H32O3/c1-2-3-5-17-8-10-18(11-9-17)16-26-22(24)7-4-6-20-14-19-12-13-21(15-19)23(20)25/h8-11,19-21H,2-7,12-16H2,1H3
InChIKeyBYFJDRRMULNOSR-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
CID 123808120
(4-propylphenyl)methyl decanoate
CID 23119708
(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate
CID 123698725
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
benzyl 4-phenylbutanoate
CID 11961623
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
benzyl heptadecanoate
CID 522569
[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
CID 14985155
[4-(iodoamino)phenyl]methyl pentanoate
CID 162430884
amino 4-butylbenzoate
CID 68976158
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The IUPAC name of (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate (CID 123547945) is (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate.
What is the SMILES notation for (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The canonical SMILES for (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate is CCCCc1ccc(COC(=O)CCCC2CC3CCC(C3)C2=O)cc1.
What is the InChIKey of (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
The InChIKey is BYFJDRRMULNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-3-5-17-8-10-18(11-9-17)16-26-22(24)7-4-6-20-14-19-12-13-21(15-19)23(20)25/h8-11,19-21H,2-7,12-16H2,1H3.
What are the key properties of (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate?
(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate has a molecular weight of 356.51 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate is sourced from PubChem (CID 123547945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).