dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

C36H43O9P — CID 158101747

IUPACdimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)/C=C/CCCC(=O)OC.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)CCCC=O
InChIInChI=1S/C21H19O2P.C9H14O4.C6H10O3/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-12-8(10)6-4-3-5-7-9(11)13-2;1-9-6(8)4-2-3-5-7/h2-17H,1H3;4,6H,3,5,7H2,1-2H3;5H,2-4H2,1H3/b;6-4+;
InChIKeyFPIRDLGUZFWFPO-HWWUXOKASA-N
MW650.70 g/mol
LogP4.54
Rot. Bonds13

About dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate

dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 158101747) has the molecular formula C36H43O9P and a molecular weight of 650.70 g/mol. Its IUPAC name is dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namedimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID158101747
Molecular FormulaC36H43O9P
Molecular Weight650.70 g/mol
Exact Mass650.26
IUPAC Namedimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)/C=C/CCCC(=O)OC.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)CCCC=O
InChIInChI=1S/C21H19O2P.C9H14O4.C6H10O3/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-12-8(10)6-4-3-5-7-9(11)13-2;1-9-6(8)4-2-3-5-7/h2-17H,1H3;4,6H,3,5,7H2,1-2H3;5H,2-4H2,1H3/b;6-4+;
InChIKeyFPIRDLGUZFWFPO-HWWUXOKASA-N
XLogP4.54
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
CID 159094990
14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
CID 71328578
dimethyl undec-2-enedioate
CID 71341268
methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
CID 146120929
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
methyl (E)-6-oxohex-2-enoate
CID 11804854
[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127
methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129011469
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate (CID 158101747) is dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is COC(=O)/C=C/CCCC(=O)OC.COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)CCCC=O.
What is the InChIKey of dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is FPIRDLGUZFWFPO-HWWUXOKASA-N. The full InChI is InChI=1S/C21H19O2P.C9H14O4.C6H10O3/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-12-8(10)6-4-3-5-7-9(11)13-2;1-9-6(8)4-2-3-5-7/h2-17H,1H3;4,6H,3,5,7H2,1-2H3;5H,2-4H2,1H3/b;6-4+;.
What are the key properties of dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate?
dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 650.70 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 158101747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).