(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid

C17H24O3 — CID 83959280

IUPAC(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
SMILESCCOc1c(/C(C)=C/C(=O)O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H24O3/c1-7-20-16-13(12(3)10-15(18)19)8-11(2)9-14(16)17(4,5)6/h8-10H,7H2,1-6H3,(H,18,19)/b12-10+
InChIKeyJTABQGAQIXZASN-ZRDIBKRKSA-N
MW276.38 g/mol
LogP4.18
Rot. Bonds4

About (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid

(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid (PubChem CID 83959280) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
PubChem CID83959280
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
SMILESCCOc1c(/C(C)=C/C(=O)O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H24O3/c1-7-20-16-13(12(3)10-15(18)19)8-11(2)9-14(16)17(4,5)6/h8-10H,7H2,1-6H3,(H,18,19)/b12-10+
InChIKeyJTABQGAQIXZASN-ZRDIBKRKSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
CID 125470550
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 67497628
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid (CID 83959280) is (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid is CCOc1c(/C(C)=C/C(=O)O)cc(C)cc1C(C)(C)C.
What is the InChIKey of (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid?
The InChIKey is JTABQGAQIXZASN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H24O3/c1-7-20-16-13(12(3)10-15(18)19)8-11(2)9-14(16)17(4,5)6/h8-10H,7H2,1-6H3,(H,18,19)/b12-10+.
What are the key properties of (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid?
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 83959280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).