[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium

C27H28O4P+ — CID 10649811

IUPAC[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium
SMILESCC(=O)O/C(=C\C(=O)OC(C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4P/c1-21(2)30-27(29)19-23(31-22(3)28)20-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,21H,20H2,1-3H3/q+1/b23-19-
InChIKeyUBCMQOOCCFQBKQ-NMWGTECJSA-N
MW447.49 g/mol
LogP4.38
Rot. Bonds8

About [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium

[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium (PubChem CID 10649811) has the molecular formula C27H28O4P+ and a molecular weight of 447.49 g/mol. Its IUPAC name is [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium
PubChem CID10649811
Molecular FormulaC27H28O4P+
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium
SMILESCC(=O)O/C(=C\C(=O)OC(C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4P/c1-21(2)30-27(29)19-23(31-22(3)28)20-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,21H,20H2,1-3H3/q+1/b23-19-
InChIKeyUBCMQOOCCFQBKQ-NMWGTECJSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
(Ethoxycarbonylmethyl)triphenylphosphonium bromide
CID 73731
Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride (1:1)
CID 87159
(Allyloxycarbonylmethyl)triphenylphosphonium iodide
CID 16212526
(3-Ethoxy-3-oxopropyl)(triphenyl)phosphonium bromide
CID 494124
(Ethoxycarbonylmethyl)triphenylphosphonium
CID 73732
(1-Ethoxy-1-oxopropan-2-yl)-triphenylphosphanium
CID 87674
(2-(Ethoxycarbonyl)allyl)triphenylphosphonium bromide
CID 24199790
(4-Methoxy-4-oxo-2-butenyl)triphenylphosphonium bromide
CID 6450201
Ethyl triphenylphosphoranylidenepyruvate
CID 5482758
[3-(Acetyloxy)propyl](triphenyl)phosphanium bromide
CID 24192947
Allyl (triphenylphosphoranylidene)acetate
CID 3653816

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium (CID 10649811) is [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium is CC(=O)O/C(=C\C(=O)OC(C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium?
The InChIKey is UBCMQOOCCFQBKQ-NMWGTECJSA-N. The full InChI is InChI=1S/C27H28O4P/c1-21(2)30-27(29)19-23(31-22(3)28)20-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,21H,20H2,1-3H3/q+1/b23-19-.
What are the key properties of [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium?
[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium has a molecular weight of 447.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium is sourced from PubChem (CID 10649811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).