tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C13H16O4 — CID 44571369

IUPACtert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,14-15H,1-3H3/b7-5+
InChIKeyXPTOEJIWXDVJRT-FNORWQNLSA-N
MW236.27 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 44571369) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID44571369
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,14-15H,1-3H3/b7-5+
InChIKeyXPTOEJIWXDVJRT-FNORWQNLSA-N
XLogP2.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.45
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

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 44571369) is tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is XPTOEJIWXDVJRT-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,14-15H,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 44571369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).