tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

C25H34O6 — CID 160626347

IUPACtert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O2.C12H16O4/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-9H,5H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyRHIRSQITZYHQPT-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (PubChem CID 160626347) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
PubChem CID160626347
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Nametert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O2.C12H16O4/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-9H,5H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyRHIRSQITZYHQPT-UHFFFAOYSA-N
XLogP4.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160786180
4-ethylphenol;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 159474035
4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160955845
(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 159118518
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-methylpropanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2-methylpropanoate;bis(4-ethylphenol);(2-methyl-1-propan-2-yloxypropyl) 2-methylpropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 158883823
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
CID 159313664
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The IUPAC name of tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (CID 160626347) is tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.
What is the SMILES notation for tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The canonical SMILES for tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The InChIKey is RHIRSQITZYHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C12H16O4/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-9H,5H2,1-4H3;5-10H,3-4H2,1-2H3.
What are the key properties of tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate has a molecular weight of 430.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 160626347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).