ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate

C21H33O10P — CID 154941537

IUPACethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OP(=O)(O/C(C)=C(/C)C(=O)OCC)O/C(C)=C(/C)C(=O)OCC
InChIInChI=1S/C21H33O10P/c1-10-26-19(22)13(4)16(7)29-32(25,30-17(8)14(5)20(23)27-11-2)31-18(9)15(6)21(24)28-12-3/h10-12H2,1-9H3/b16-13-,17-14-,18-15-
InChIKeyMZDNYKZNRXJQES-WLFVLELZSA-N
MW476.46 g/mol
LogP4.72
Rot. Bonds12

About ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate

ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate (PubChem CID 154941537) has the molecular formula C21H33O10P and a molecular weight of 476.46 g/mol. Its IUPAC name is ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate
PubChem CID154941537
Molecular FormulaC21H33O10P
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Nameethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OP(=O)(O/C(C)=C(/C)C(=O)OCC)O/C(C)=C(/C)C(=O)OCC
InChIInChI=1S/C21H33O10P/c1-10-26-19(22)13(4)16(7)29-32(25,30-17(8)14(5)20(23)27-11-2)31-18(9)15(6)21(24)28-12-3/h10-12H2,1-9H3/b16-13-,17-14-,18-15-
InChIKeyMZDNYKZNRXJQES-WLFVLELZSA-N
XLogP4.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid
CID 174529792
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate (CID 154941537) is ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate is CCOC(=O)/C(C)=C(/C)OP(=O)(O/C(C)=C(/C)C(=O)OCC)O/C(C)=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate?
The InChIKey is MZDNYKZNRXJQES-WLFVLELZSA-N. The full InChI is InChI=1S/C21H33O10P/c1-10-26-19(22)13(4)16(7)29-32(25,30-17(8)14(5)20(23)27-11-2)31-18(9)15(6)21(24)28-12-3/h10-12H2,1-9H3/b16-13-,17-14-,18-15-.
What are the key properties of ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate?
ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate has a molecular weight of 476.46 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate is sourced from PubChem (CID 154941537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).