propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate

C21H34O3 — CID 82552909

IUPACpropan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
SMILESCCOc1c(C(C)(C)C)cc(CC(=O)OC(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H34O3/c1-10-23-19-16(20(4,5)6)11-15(12-17(19)21(7,8)9)13-18(22)24-14(2)3/h11-12,14H,10,13H2,1-9H3
InChIKeyMDKPVSSTOCUVPP-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.17
Rot. Bonds5

About propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate

propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate (PubChem CID 82552909) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
PubChem CID82552909
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namepropan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
SMILESCCOc1c(C(C)(C)C)cc(CC(=O)OC(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H34O3/c1-10-23-19-16(20(4,5)6)11-15(12-17(19)21(7,8)9)13-18(22)24-14(2)3/h11-12,14H,10,13H2,1-9H3
InChIKeyMDKPVSSTOCUVPP-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791
bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
CID 87117902
cyclopropyl-(3,5-ditert-butyl-4-ethoxyphenyl)methanone
CID 82265790
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol
CID 83958752
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
CID 21199705
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
propan-2-yl 2-(5-chloro-2-ethoxy-4-methylphenyl)acetate
CID 82553264
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate?
The IUPAC name of propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate (CID 82552909) is propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate is CCOc1c(C(C)(C)C)cc(CC(=O)OC(C)C)cc1C(C)(C)C.
What is the InChIKey of propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate?
The InChIKey is MDKPVSSTOCUVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-10-23-19-16(20(4,5)6)11-15(12-17(19)21(7,8)9)13-18(22)24-14(2)3/h11-12,14H,10,13H2,1-9H3.
What are the key properties of propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate?
propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate has a molecular weight of 334.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate is sourced from PubChem (CID 82552909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).