tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate

C29H31O3P — CID 14780260

IUPACtert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate
SMILESC=CCCC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31O3P/c1-5-6-22-26(30)27(28(31)32-29(2,3)4)33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h5,7-21H,1,6,22H2,2-4H3
InChIKeyQGUFUMAIZUKFOB-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate

tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate (PubChem CID 14780260) has the molecular formula C29H31O3P and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate
PubChem CID14780260
Molecular FormulaC29H31O3P
Molecular Weight458.54 g/mol
Exact Mass458.20
IUPAC Nametert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate
SMILESC=CCCC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31O3P/c1-5-6-22-26(30)27(28(31)32-29(2,3)4)33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h5,7-21H,1,6,22H2,2-4H3
InChIKeyQGUFUMAIZUKFOB-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 14463002
ditert-butyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanedioate
CID 10556183
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11331199
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)heptyl]carbamate
CID 87852710
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
tert-butyl carbamate;pent-4-enoic acid
CID 142994307
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate?
The IUPAC name of tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate (CID 14780260) is tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate.
What is the SMILES notation for tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate?
The canonical SMILES for tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate is C=CCCC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate?
The InChIKey is QGUFUMAIZUKFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31O3P/c1-5-6-22-26(30)27(28(31)32-29(2,3)4)33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h5,7-21H,1,6,22H2,2-4H3.
What are the key properties of tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate?
tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate has a molecular weight of 458.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate is sourced from PubChem (CID 14780260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).