ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate

C21H32O3 — CID 88843385

IUPACethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)C)c1
InChIInChI=1S/C21H32O3/c1-9-24-18(22)11-10-15-12-16(20(4,5)6)19(23)17(13-15)21(7,8)14(2)3/h10-14,23H,9H2,1-8H3
InChIKeyHYXRROPGFKJXNQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate

ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate (PubChem CID 88843385) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
PubChem CID88843385
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)C)c1
InChIInChI=1S/C21H32O3/c1-9-24-18(22)11-10-15-12-16(20(4,5)6)19(23)17(13-15)21(7,8)14(2)3/h10-14,23H,9H2,1-8H3
InChIKeyHYXRROPGFKJXNQ-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
CID 22557635
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437
ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
CID 86725225
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate (CID 88843385) is ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)C)c1.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate?
The InChIKey is HYXRROPGFKJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-9-24-18(22)11-10-15-12-16(20(4,5)6)19(23)17(13-15)21(7,8)14(2)3/h10-14,23H,9H2,1-8H3.
What are the key properties of ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate?
ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 88843385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).