tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate

C16H22O5 — CID 42640185

IUPACtert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(/C=C/C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H22O5/c1-16(2,3)21-15(17)8-7-12-13(19-5)9-11(18-4)10-14(12)20-6/h7-10H,1-6H3/b8-7+
InChIKeyRCLRWELXIMDJAF-BQYQJAHWSA-N
MW294.35 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate

tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate (PubChem CID 42640185) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
PubChem CID42640185
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(/C=C/C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H22O5/c1-16(2,3)21-15(17)8-7-12-13(19-5)9-11(18-4)10-14(12)20-6/h7-10H,1-6H3/b8-7+
InChIKeyRCLRWELXIMDJAF-BQYQJAHWSA-N
XLogP3.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-3-(2,4,6-trimethoxyphenyl)-N-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylprop-2-enamide
CID 11554730
4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 69485084
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 123152558
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate (CID 42640185) is tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(/C=C/C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate?
The InChIKey is RCLRWELXIMDJAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O5/c1-16(2,3)21-15(17)8-7-12-13(19-5)9-11(18-4)10-14(12)20-6/h7-10H,1-6H3/b8-7+.
What are the key properties of tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).