[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid

C16H30O6P2 — CID 19108361

IUPAC[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C=C/COCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C16H30O6P2/c1-15(2)9-8-11-16(3)10-6-4-5-7-12-22-13-23(17,18)14-24(19,20)21/h5,7,9-10H,4,6,8,11-14H2,1-3H3,(H,17,18)(H2,19,20,21)/b7-5+,16-10+
InChIKeyQJLNYEFJELKUET-AAELAGCISA-N
MW380.36 g/mol
LogP4.40
Rot. Bonds12

About [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid

[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 19108361) has the molecular formula C16H30O6P2 and a molecular weight of 380.36 g/mol. Its IUPAC name is [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
PubChem CID19108361
Molecular FormulaC16H30O6P2
Molecular Weight380.36 g/mol
Exact Mass380.15
IUPAC Name[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C=C/COCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C16H30O6P2/c1-15(2)9-8-11-16(3)10-6-4-5-7-12-22-13-23(17,18)14-24(19,20)21/h5,7,9-10H,4,6,8,11-14H2,1-3H3,(H,17,18)(H2,19,20,21)/b7-5+,16-10+
InChIKeyQJLNYEFJELKUET-AAELAGCISA-N
XLogP4.40
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[(5E)-6,10-dimethylundeca-5,9-dienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
CID 19108375
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
(6E,10Z,14E,18Z)-2,10,23-trimethyltetracosa-2,6,10,14,18,22-hexaene
CID 5326453
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2E,6E,10E)-7,11,15-trimethylhexadeca-2,6,10,14-tetraen-1-ol
CID 88547692

Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid (CID 19108361) is [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid is CC(C)=CCC/C(C)=C/CC/C=C/COCP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QJLNYEFJELKUET-AAELAGCISA-N. The full InChI is InChI=1S/C16H30O6P2/c1-15(2)9-8-11-16(3)10-6-4-5-7-12-22-13-23(17,18)14-24(19,20)21/h5,7,9-10H,4,6,8,11-14H2,1-3H3,(H,17,18)(H2,19,20,21)/b7-5+,16-10+.
What are the key properties of [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid?
[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 380.36 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 19108361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).