ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate

C16H24O3 — CID 82551645

IUPACethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H24O3/c1-7-18-14-12(15(17)19-8-2)9-11(3)10-13(14)16(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDTFONVWTSAYBLJ-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.87
Rot. Bonds4

About ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate

ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate (PubChem CID 82551645) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
PubChem CID82551645
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H24O3/c1-7-18-14-12(15(17)19-8-2)9-11(3)10-13(14)16(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDTFONVWTSAYBLJ-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
5-(3-tert-butyl-2-ethoxy-5-methylphenyl)hexan-2-amine
CID 83943077
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
CID 116533791
2-[2-(3-tert-butyl-2-ethoxy-5-methylphenyl)propyl]propane-1,3-diamine
CID 83943036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate?
The IUPAC name of ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate (CID 82551645) is ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate.
What is the SMILES notation for ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate?
The canonical SMILES for ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate is CCOC(=O)c1cc(C)cc(C(C)(C)C)c1OCC.
What is the InChIKey of ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate?
The InChIKey is DTFONVWTSAYBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-7-18-14-12(15(17)19-8-2)9-11(3)10-13(14)16(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate?
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate has a molecular weight of 264.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate is sourced from PubChem (CID 82551645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).