diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial

C40H49O8P — CID 159094990

IUPACdiethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
SMILESCCOC(=O)/C=C/CCC/C=C/C(=O)OCC.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=CCCCC=O
InChIInChI=1S/C22H21O2P.C13H20O4.C5H8O2/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2;6-4-2-1-3-5-7/h3-18H,2H2,1H3;8-11H,3-7H2,1-2H3;4-5H,1-3H2/b;10-8+,11-9+;
InChIKeyKCOALHGXBGZCCR-MTIOYHFMSA-N
MW688.80 g/mol
LogP6.30
Rot. Bonds17

About diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial

diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial (PubChem CID 159094990) has the molecular formula C40H49O8P and a molecular weight of 688.80 g/mol. Its IUPAC name is diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial.

Molecular Properties

Compound Namediethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
PubChem CID159094990
Molecular FormulaC40H49O8P
Molecular Weight688.80 g/mol
Exact Mass688.32
IUPAC Namediethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
SMILESCCOC(=O)/C=C/CCC/C=C/C(=O)OCC.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=CCCCC=O
InChIInChI=1S/C22H21O2P.C13H20O4.C5H8O2/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2;6-4-2-1-3-5-7/h3-18H,2H2,1H3;8-11H,3-7H2,1-2H3;4-5H,1-3H2/b;10-8+,11-9+;
InChIKeyKCOALHGXBGZCCR-MTIOYHFMSA-N
XLogP6.30
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
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CID 158101747
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ethyl (E)-9-phenylnon-2-enoate
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ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
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[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127
14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
CID 71328578
ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
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prop-2-enyl 2-(triphenyl-lambda5-phosphanylidene)acetate
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but-3-enyl 2-(triphenyl-λ5-phosphanylidene)acetate
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ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
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ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate
CID 10455294

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial?
The IUPAC name of diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial (CID 159094990) is diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial.
What is the SMILES notation for diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial?
The canonical SMILES for diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial is CCOC(=O)/C=C/CCC/C=C/C(=O)OCC.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=CCCCC=O.
What is the InChIKey of diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial?
The InChIKey is KCOALHGXBGZCCR-MTIOYHFMSA-N. The full InChI is InChI=1S/C22H21O2P.C13H20O4.C5H8O2/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2;6-4-2-1-3-5-7/h3-18H,2H2,1H3;8-11H,3-7H2,1-2H3;4-5H,1-3H2/b;10-8+,11-9+;.
What are the key properties of diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial?
diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial has a molecular weight of 688.80 g/mol, XLogP of 6.30, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial is sourced from PubChem (CID 159094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).