(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid

C13H23O6P — CID 24898430

IUPAC(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid
SMILESCCOP(=O)(CC(=O)CCC/C=C(\C)C(=O)O)OCC
InChIInChI=1S/C13H23O6P/c1-4-18-20(17,19-5-2)10-12(14)9-7-6-8-11(3)13(15)16/h8H,4-7,9-10H2,1-3H3,(H,15,16)/b11-8+
InChIKeyGFDANCJIJXELDJ-DHZHZOJOSA-N
MW306.30 g/mol
LogP3.02
Rot. Bonds11

About (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid

(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid (PubChem CID 24898430) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid
PubChem CID24898430
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid
SMILESCCOP(=O)(CC(=O)CCC/C=C(\C)C(=O)O)OCC
InChIInChI=1S/C13H23O6P/c1-4-18-20(17,19-5-2)10-12(14)9-7-6-8-11(3)13(15)16/h8H,4-7,9-10H2,1-3H3,(H,15,16)/b11-8+
InChIKeyGFDANCJIJXELDJ-DHZHZOJOSA-N
XLogP3.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid?
The IUPAC name of (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid (CID 24898430) is (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid.
What is the SMILES notation for (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid?
The canonical SMILES for (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid is CCOP(=O)(CC(=O)CCC/C=C(\C)C(=O)O)OCC.
What is the InChIKey of (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid?
The InChIKey is GFDANCJIJXELDJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H23O6P/c1-4-18-20(17,19-5-2)10-12(14)9-7-6-8-11(3)13(15)16/h8H,4-7,9-10H2,1-3H3,(H,15,16)/b11-8+.
What are the key properties of (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid?
(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid has a molecular weight of 306.30 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid is sourced from PubChem (CID 24898430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).