2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

C16H22O4 — CID 175490941

IUPAC2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C16H22O4/c1-10(2)15(19)20-7-6-11-8-12(16(3,4)5)9-13(17)14(11)18/h8-9,17-18H,1,6-7H2,2-5H3
InChIKeyKAYIPJUNEHZTFQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.06
Rot. Bonds4

About 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (PubChem CID 175490941) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
PubChem CID175490941
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C16H22O4/c1-10(2)15(19)20-7-6-11-8-12(16(3,4)5)9-13(17)14(11)18/h8-9,17-18H,1,6-7H2,2-5H3
InChIKeyKAYIPJUNEHZTFQ-UHFFFAOYSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 175322831
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (CID 175490941) is 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(O)c1O.
What is the InChIKey of 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is KAYIPJUNEHZTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)15(19)20-7-6-11-8-12(16(3,4)5)9-13(17)14(11)18/h8-9,17-18H,1,6-7H2,2-5H3.
What are the key properties of 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175490941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).