[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium

C16H21O4+ — CID 163758619

IUPAC[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
SMILESCCOC(=O)/C([OH2+])=C/C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-20-15(19)14(18)10-13(17)11-6-8-12(9-7-11)16(2,3)4/h6-10,18H,5H2,1-4H3/p+1/b14-10-
InChIKeyLWFSUQJKUZJKID-UVTDQMKNSA-O
MW277.34 g/mol
LogP2.34
Rot. Bonds4

About [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium

[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium (PubChem CID 163758619) has the molecular formula C16H21O4+ and a molecular weight of 277.34 g/mol. Its IUPAC name is [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium.

Molecular Properties

Compound Name[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
PubChem CID163758619
Molecular FormulaC16H21O4+
Molecular Weight277.34 g/mol
Exact Mass277.14
IUPAC Name[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
SMILESCCOC(=O)/C([OH2+])=C/C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20O4/c1-5-20-15(19)14(18)10-13(17)11-6-8-12(9-7-11)16(2,3)4/h6-10,18H,5H2,1-4H3/p+1/b14-10-
InChIKeyLWFSUQJKUZJKID-UVTDQMKNSA-O
XLogP2.34
TPSA66.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium?
The IUPAC name of [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium (CID 163758619) is [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium.
What is the SMILES notation for [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium?
The canonical SMILES for [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium is CCOC(=O)/C([OH2+])=C/C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium?
The InChIKey is LWFSUQJKUZJKID-UVTDQMKNSA-O. The full InChI is InChI=1S/C16H20O4/c1-5-20-15(19)14(18)10-13(17)11-6-8-12(9-7-11)16(2,3)4/h6-10,18H,5H2,1-4H3/p+1/b14-10-.
What are the key properties of [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium?
[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium has a molecular weight of 277.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium is sourced from PubChem (CID 163758619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).