5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene

C15H26O6P2 — CID 135829326

IUPAC5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C(=C1C=CC=CC1)P(=O)(OCC)OCC
InChIInChI=1S/C15H26O6P2/c1-5-18-22(16,19-6-2)15(14-12-10-9-11-13-14)23(17,20-7-3)21-8-4/h9-12H,5-8,13H2,1-4H3
InChIKeyHBDHZNPJUQLONW-UHFFFAOYSA-N
MW364.32 g/mol
LogP5.25
Rot. Bonds10

About 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene

5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene (PubChem CID 135829326) has the molecular formula C15H26O6P2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene
PubChem CID135829326
Molecular FormulaC15H26O6P2
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C(=C1C=CC=CC1)P(=O)(OCC)OCC
InChIInChI=1S/C15H26O6P2/c1-5-18-22(16,19-6-2)15(14-12-10-9-11-13-14)23(17,20-7-3)21-8-4/h9-12H,5-8,13H2,1-4H3
InChIKeyHBDHZNPJUQLONW-UHFFFAOYSA-N
XLogP5.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10949255
(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenyl trihydrogen diphosphate
CID 10249049
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
4,4-Bis(diethoxyphosphoryl)cyclohexene
CID 11110996
Tetramethyl (4-methylcyclohexa-1,4-diene-1,2-diyl)bisphosphonate
CID 15496483
Lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
CID 15888833
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
4,5-Dihydrofarnesyl diphosphate
CID 129320387
[1,4-Bis(dimeth-oxyphosphorylmethyl)benzyl] phosphonic acid dimethyl ester
CID 129822472
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884

Frequently Asked Questions

What is the IUPAC name of 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene?
The IUPAC name of 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene (CID 135829326) is 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene is CCOP(=O)(OCC)C(=C1C=CC=CC1)P(=O)(OCC)OCC.
What is the InChIKey of 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene?
The InChIKey is HBDHZNPJUQLONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6P2/c1-5-18-22(16,19-6-2)15(14-12-10-9-11-13-14)23(17,20-7-3)21-8-4/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene?
5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene has a molecular weight of 364.32 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 135829326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).