[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate

C17H24NO7P2-3 — CID 123132251

IUPAC[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1cccc(C)c1
InChIInChI=1S/C17H27NO7P2/c1-14(10-11-24-27(22,23)25-26(19,20)21)6-4-8-16(3)13-18-17-9-5-7-15(2)12-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3,(H,22,23)(H2,19,20,21)/p-3/b14-10+,16-8+
InChIKeyQRRBFUYCWVFUFG-DRJBUHLUSA-K
MW416.33 g/mol
LogP2.41
Rot. Bonds11

About [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate

[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate (PubChem CID 123132251) has the molecular formula C17H24NO7P2-3 and a molecular weight of 416.33 g/mol. Its IUPAC name is [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
PubChem CID123132251
Molecular FormulaC17H24NO7P2-3
Molecular Weight416.33 g/mol
Exact Mass416.10
IUPAC Name[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1cccc(C)c1
InChIInChI=1S/C17H27NO7P2/c1-14(10-11-24-27(22,23)25-26(19,20)21)6-4-8-16(3)13-18-17-9-5-7-15(2)12-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3,(H,22,23)(H2,19,20,21)/p-3/b14-10+,16-8+
InChIKeyQRRBFUYCWVFUFG-DRJBUHLUSA-K
XLogP2.41
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate
CID 102400525
[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 87450190
[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 149426615
[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10701591
[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 173081827
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate
CID 167312190
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10347039
[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
CID 102379340
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254

Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate (CID 123132251) is [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1cccc(C)c1.
What is the InChIKey of [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The InChIKey is QRRBFUYCWVFUFG-DRJBUHLUSA-K. The full InChI is InChI=1S/C17H27NO7P2/c1-14(10-11-24-27(22,23)25-26(19,20)21)6-4-8-16(3)13-18-17-9-5-7-15(2)12-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3,(H,22,23)(H2,19,20,21)/p-3/b14-10+,16-8+.
What are the key properties of [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate has a molecular weight of 416.33 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 123132251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).