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

C28H42O7 — CID 160786180

IUPACtert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(O)cc1
InChIInChI=1S/C12H16O4.C8H16O2.C8H10O/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-6(2)7(9)10-8(3,4)5;1-2-7-3-5-8(9)6-4-7/h5-10H,3-4H2,1-2H3;6H,1-5H3;3-6,9H,2H2,1H3
InChIKeySBFUFWOPXVHGJR-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.07
Rot. Bonds4

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

tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (PubChem CID 160786180) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
PubChem CID160786180
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Nametert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(O)cc1
InChIInChI=1S/C12H16O4.C8H16O2.C8H10O/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-6(2)7(9)10-8(3,4)5;1-2-7-3-5-8(9)6-4-7/h5-10H,3-4H2,1-2H3;6H,1-5H3;3-6,9H,2H2,1H3
InChIKeySBFUFWOPXVHGJR-UHFFFAOYSA-N
XLogP5.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160626347
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
(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
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
CID 159313664
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(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 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The IUPAC name of tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (CID 160786180) is tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The canonical SMILES for tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The InChIKey is SBFUFWOPXVHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4.C8H16O2.C8H10O/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-6(2)7(9)10-8(3,4)5;1-2-7-3-5-8(9)6-4-7/h5-10H,3-4H2,1-2H3;6H,1-5H3;3-6,9H,2H2,1H3.
What are the key properties of tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate has a molecular weight of 490.64 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 160786180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).