3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate

C19H24O3 — CID 72737571

IUPAC3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24O3/c1-14(2)12-13-22-18(21)11-10-17(20)15-6-8-16(9-7-15)19(3,4)5/h6-12H,13H2,1-5H3/b11-10+
InChIKeyAHHXISKBQIWGPL-ZHACJKMWSA-N
MW300.40 g/mol
LogP4.23
Rot. Bonds5

About 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate

3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate (PubChem CID 72737571) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate
PubChem CID72737571
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24O3/c1-14(2)12-13-22-18(21)11-10-17(20)15-6-8-16(9-7-15)19(3,4)5/h6-12H,13H2,1-5H3/b11-10+
InChIKeyAHHXISKBQIWGPL-ZHACJKMWSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
CID 54224105
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
CID 163758619
3-methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(Z)-3-(4-tert-butylphenyl)but-2-en-1-ol
CID 176916029
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8760032

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate?
The IUPAC name of 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate (CID 72737571) is 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate is CC(C)=CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate?
The InChIKey is AHHXISKBQIWGPL-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24O3/c1-14(2)12-13-22-18(21)11-10-17(20)15-6-8-16(9-7-15)19(3,4)5/h6-12H,13H2,1-5H3/b11-10+.
What are the key properties of 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate?
3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 72737571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).