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

C18H29O7P — CID 176515762

IUPACethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)/C(C)=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O7P/c1-8-23-16(20)12-14(26(22,24-9-2)25-10-3)17(21)13(4)11-15(19)18(5,6)7/h11-12H,8-10H2,1-7H3/b13-11+,14-12+
InChIKeyGQJVSCDCLGHFLV-PHEQNACWSA-N
MW388.40 g/mol
LogP3.83
Rot. Bonds10

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

ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate (PubChem CID 176515762) has the molecular formula C18H29O7P and a molecular weight of 388.40 g/mol. Its IUPAC name is ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate
PubChem CID176515762
Molecular FormulaC18H29O7P
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Nameethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)/C(C)=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O7P/c1-8-23-16(20)12-14(26(22,24-9-2)25-10-3)17(21)13(4)11-15(19)18(5,6)7/h11-12H,8-10H2,1-7H3/b13-11+,14-12+
InChIKeyGQJVSCDCLGHFLV-PHEQNACWSA-N
XLogP3.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate (CID 176515762) is ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate is CCOC(=O)/C=C(\C(=O)/C(C)=C/C(=O)C(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate?
The InChIKey is GQJVSCDCLGHFLV-PHEQNACWSA-N. The full InChI is InChI=1S/C18H29O7P/c1-8-23-16(20)12-14(26(22,24-9-2)25-10-3)17(21)13(4)11-15(19)18(5,6)7/h11-12H,8-10H2,1-7H3/b13-11+,14-12+.
What are the key properties of ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate?
ethyl (2E,5E)-3-diethoxyphosphoryl-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate has a molecular weight of 388.40 g/mol, XLogP of 3.83, 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-5,8,8-trimethyl-4,7-dioxonona-2,5-dienoate is sourced from PubChem (CID 176515762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).