ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate

C27H29O2P — CID 10716806

IUPACethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29O2P/c1-4-29-27(28)26(21-20-22(2)3)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20H,4,21H2,1-3H3
InChIKeyAGWCMPQDVFTIJB-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.07
Rot. Bonds7

About ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate

ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate (PubChem CID 10716806) has the molecular formula C27H29O2P and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
PubChem CID10716806
Molecular FormulaC27H29O2P
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Nameethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29O2P/c1-4-29-27(28)26(21-20-22(2)3)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20H,4,21H2,1-3H3
InChIKeyAGWCMPQDVFTIJB-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
CID 12904304
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate?
The IUPAC name of ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate (CID 10716806) is ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate.
What is the SMILES notation for ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate?
The canonical SMILES for ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate is CCOC(=O)C(CC=C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate?
The InChIKey is AGWCMPQDVFTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O2P/c1-4-29-27(28)26(21-20-22(2)3)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20H,4,21H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate?
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate has a molecular weight of 416.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate is sourced from PubChem (CID 10716806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).