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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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).