(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid

C14H26O6P2 — CID 141358986

IUPAC(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(C)(C)C=CC=CC=CCP(=O)(O)O
InChIInChI=1S/C14H26O6P2/c1-5-19-22(18,20-6-2)14(3,4)12-10-8-7-9-11-13-21(15,16)17/h7-12H,5-6,13H2,1-4H3,(H2,15,16,17)
InChIKeyJOWZRNDBWKXMAE-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.88
Rot. Bonds10

About (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid

(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid (PubChem CID 141358986) has the molecular formula C14H26O6P2 and a molecular weight of 352.30 g/mol. Its IUPAC name is (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid.

Molecular Properties

Compound Name(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid
PubChem CID141358986
Molecular FormulaC14H26O6P2
Molecular Weight352.30 g/mol
Exact Mass352.12
IUPAC Name(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(C)(C)C=CC=CC=CCP(=O)(O)O
InChIInChI=1S/C14H26O6P2/c1-5-19-22(18,20-6-2)14(3,4)12-10-8-7-9-11-13-21(15,16)17/h7-12H,5-6,13H2,1-4H3,(H2,15,16,17)
InChIKeyJOWZRNDBWKXMAE-UHFFFAOYSA-N
XLogP3.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
(Z)-1-diethoxyphosphorylhex-3-ene
CID 134980857
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
(2E,4E)-1-diethoxyphosphorylnona-2,4-diene
CID 11043502
(E)-1-diethoxyphosphorylpent-2-ene
CID 14220163
(4E)-6-diethoxyphosphorylhepta-1,4-diene
CID 21502689
(4E)-6-diethoxyphosphorylhexa-1,4-diene
CID 21502690

Frequently Asked Questions

What is the IUPAC name of (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid?
The IUPAC name of (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid (CID 141358986) is (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid.
What is the SMILES notation for (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid?
The canonical SMILES for (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid is CCOP(=O)(OCC)C(C)(C)C=CC=CC=CCP(=O)(O)O.
What is the InChIKey of (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid?
The InChIKey is JOWZRNDBWKXMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6P2/c1-5-19-22(18,20-6-2)14(3,4)12-10-8-7-9-11-13-21(15,16)17/h7-12H,5-6,13H2,1-4H3,(H2,15,16,17).
What are the key properties of (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid?
(8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid has a molecular weight of 352.30 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid is sourced from PubChem (CID 141358986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).