methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate

C13H21O6P — CID 11255144

IUPACmethyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate
SMILESC/C=C(\C)C(=O)/C(=C\C(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C13H21O6P/c1-6-10(4)13(15)11(9-12(14)17-5)20(16,18-7-2)19-8-3/h6,9H,7-8H2,1-5H3/b10-6+,11-9+
InChIKeyIWRKTZAJQJDONY-BBYAVRKXSA-N
MW304.28 g/mol
LogP2.84
Rot. Bonds8

About methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate

methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate (PubChem CID 11255144) has the molecular formula C13H21O6P and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate
PubChem CID11255144
Molecular FormulaC13H21O6P
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Namemethyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate
SMILESC/C=C(\C)C(=O)/C(=C\C(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C13H21O6P/c1-6-10(4)13(15)11(9-12(14)17-5)20(16,18-7-2)19-8-3/h6,9H,7-8H2,1-5H3/b10-6+,11-9+
InChIKeyIWRKTZAJQJDONY-BBYAVRKXSA-N
XLogP2.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
methyl (E)-4-diethoxyphosphoryl-2-ethylbut-2-enoate
CID 101778522
ethyl (E)-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 10880410
methyl (E)-4-diethoxyphosphoryl-2-methylbut-2-enoate
CID 10977860
3-Diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 11230398
methyl (2E,4E,6E)-8-diethoxyphosphoryl-4,6-dimethylocta-2,4,6-trienoate
CID 11438469
methyl (2Z)-3-diethoxyphosphoryloxy-7-methylocta-2,6-dienoate
CID 92017029
ethyl (E)-3-dimethoxyphosphorylpent-2-enoate
CID 102409892
methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate
CID 134897872
ethyl (E)-2-diethoxyphosphorylhex-2-enoate
CID 134934549
Ethyl (2e,5e)-3-(diethoxyphosphoryl)-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
CID 176515756
Ethyl (2e,5e)-3-(diethoxyphosphoryl)-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate
CID 176515762

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate?
The IUPAC name of methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate (CID 11255144) is methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate.
What is the SMILES notation for methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate?
The canonical SMILES for methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate is C/C=C(\C)C(=O)/C(=C\C(=O)OC)P(=O)(OCC)OCC.
What is the InChIKey of methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate?
The InChIKey is IWRKTZAJQJDONY-BBYAVRKXSA-N. The full InChI is InChI=1S/C13H21O6P/c1-6-10(4)13(15)11(9-12(14)17-5)20(16,18-7-2)19-8-3/h6,9H,7-8H2,1-5H3/b10-6+,11-9+.
What are the key properties of methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate?
methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate has a molecular weight of 304.28 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-3-diethoxyphosphoryl-5-methyl-4-oxohepta-2,5-dienoate is sourced from PubChem (CID 11255144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).