ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate

C17H27O7P — CID 176515756

IUPACethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)/C=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O7P/c1-7-22-16(20)12-14(25(21,23-8-2)24-9-3)13(18)10-11-15(19)17(4,5)6/h10-12H,7-9H2,1-6H3/b11-10+,14-12+
InChIKeyIJEJSEBBATZEHK-CYZWUHAYSA-N
MW374.37 g/mol
LogP3.44
Rot. Bonds10

About ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate

ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate (PubChem CID 176515756) has the molecular formula C17H27O7P and a molecular weight of 374.37 g/mol. Its IUPAC name is ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
PubChem CID176515756
Molecular FormulaC17H27O7P
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Nameethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)/C=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O7P/c1-7-22-16(20)12-14(25(21,23-8-2)24-9-3)13(18)10-11-15(19)17(4,5)6/h10-12H,7-9H2,1-6H3/b11-10+,14-12+
InChIKeyIJEJSEBBATZEHK-CYZWUHAYSA-N
XLogP3.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883
diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
CID 23415642
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate
CID 122635962
ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate
CID 567759
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate (CID 176515756) is ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate is CCOC(=O)/C=C(\C(=O)/C=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate?
The InChIKey is IJEJSEBBATZEHK-CYZWUHAYSA-N. The full InChI is InChI=1S/C17H27O7P/c1-7-22-16(20)12-14(25(21,23-8-2)24-9-3)13(18)10-11-15(19)17(4,5)6/h10-12H,7-9H2,1-6H3/b11-10+,14-12+.
What are the key properties of ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate?
ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate has a molecular weight of 374.37 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate is sourced from PubChem (CID 176515756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).