[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium

C30H33O4P — CID 139231201

IUPAC[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)/[C-]=C(\C(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O4P/c1-29(2,3)33-27(31)22-26(28(32)34-30(4,5)6)35(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,1-6H3
InChIKeyQQXRFFYKUPSERL-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.35
Rot. Bonds6

About [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium

[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium (PubChem CID 139231201) has the molecular formula C30H33O4P and a molecular weight of 488.56 g/mol. Its IUPAC name is [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium
PubChem CID139231201
Molecular FormulaC30H33O4P
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)/[C-]=C(\C(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O4P/c1-29(2,3)33-27(31)22-26(28(32)34-30(4,5)6)35(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,1-6H3
InChIKeyQQXRFFYKUPSERL-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
sodium (2-methylpropan-2-yl)oxycarbonyl-phenylazanide
CID 23704778
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
CID 162139404
CID 162139404
[(E)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethenyl]-triphenylphosphanium
CID 170905252
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646

Frequently Asked Questions

What is the IUPAC name of [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium?
The IUPAC name of [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium (CID 139231201) is [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium.
What is the SMILES notation for [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium?
The canonical SMILES for [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium is CC(C)(C)OC(=O)/[C-]=C(\C(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium?
The InChIKey is QQXRFFYKUPSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O4P/c1-29(2,3)33-27(31)22-26(28(32)34-30(4,5)6)35(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,1-6H3.
What are the key properties of [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium?
[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium has a molecular weight of 488.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobut-2-en-2-yl]-triphenylphosphanium is sourced from PubChem (CID 139231201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).