[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid

C18H30F2O5P2 — CID 19854168

IUPAC[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid
SMILESCOP(=O)(/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(F)(F)P(=O)(O)O
InChIInChI=1S/C18H30F2O5P2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-26(21,25-5)18(19,20)27(22,23)24/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H2,22,23,24)/b14-8+,16-11+,17-13+
InChIKeyZQMYXGYASMLYGO-WWESEOGYSA-N
MW426.38 g/mol
LogP6.57
Rot. Bonds11

About [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid

[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid (PubChem CID 19854168) has the molecular formula C18H30F2O5P2 and a molecular weight of 426.38 g/mol. Its IUPAC name is [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid
PubChem CID19854168
Molecular FormulaC18H30F2O5P2
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Name[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid
SMILESCOP(=O)(/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(F)(F)P(=O)(O)O
InChIInChI=1S/C18H30F2O5P2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-26(21,25-5)18(19,20)27(22,23)24/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H2,22,23,24)/b14-8+,16-11+,17-13+
InChIKeyZQMYXGYASMLYGO-WWESEOGYSA-N
XLogP6.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[difluoro(phosphono)methyl]-[(1E,3E,7E)-1-hydroxy-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]-oxophosphanium
CID 88633929
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
CID 140509369
[(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
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
[methoxy-(3,7,11-trimethyldodeca-2,6,10-trienylamino)phosphoryl]methylphosphonic acid
CID 54016219
[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid
CID 19108351
1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 72726260
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137

Frequently Asked Questions

What is the IUPAC name of [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid (CID 19854168) is [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid is COP(=O)(/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(F)(F)P(=O)(O)O.
What is the InChIKey of [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid?
The InChIKey is ZQMYXGYASMLYGO-WWESEOGYSA-N. The full InChI is InChI=1S/C18H30F2O5P2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-26(21,25-5)18(19,20)27(22,23)24/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H2,22,23,24)/b14-8+,16-11+,17-13+.
What are the key properties of [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid?
[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid has a molecular weight of 426.38 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 19854168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).