5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene

C25H41O7P — CID 10528867

IUPAC5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene
SMILESCCOP(=O)(Cc1cc(OCOC)c(C/C=C(\C)CCC=C(C)C)c(OCOC)c1)OCC
InChIInChI=1S/C25H41O7P/c1-8-31-33(26,32-9-2)17-22-15-24(29-18-27-6)23(25(16-22)30-19-28-7)14-13-21(5)12-10-11-20(3)4/h11,13,15-16H,8-10,12,14,17-19H2,1-7H3/b21-13+
InChIKeyIAEPJLLZTAHYJN-FYJGNVAPSA-N
MW484.57 g/mol
LogP6.65
Rot. Bonds17

About 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene

5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene (PubChem CID 10528867) has the molecular formula C25H41O7P and a molecular weight of 484.57 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene
PubChem CID10528867
Molecular FormulaC25H41O7P
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Name5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene
SMILESCCOP(=O)(Cc1cc(OCOC)c(C/C=C(\C)CCC=C(C)C)c(OCOC)c1)OCC
InChIInChI=1S/C25H41O7P/c1-8-31-33(26,32-9-2)17-22-15-24(29-18-27-6)23(25(16-22)30-19-28-7)14-13-21(5)12-10-11-20(3)4/h11,13,15-16H,8-10,12,14,17-19H2,1-7H3/b21-13+
InChIKeyIAEPJLLZTAHYJN-FYJGNVAPSA-N
XLogP6.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene (CID 10528867) is 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene is CCOP(=O)(Cc1cc(OCOC)c(C/C=C(\C)CCC=C(C)C)c(OCOC)c1)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene?
The InChIKey is IAEPJLLZTAHYJN-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H41O7P/c1-8-31-33(26,32-9-2)17-22-15-24(29-18-27-6)23(25(16-22)30-19-28-7)14-13-21(5)12-10-11-20(3)4/h11,13,15-16H,8-10,12,14,17-19H2,1-7H3/b21-13+.
What are the key properties of 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene?
5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene has a molecular weight of 484.57 g/mol, XLogP of 6.65, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-bis(methoxymethoxy)benzene is sourced from PubChem (CID 10528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).