[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid

C17H33NO5P2 — CID 19108351

IUPAC[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid
SMILESCOP(=O)(CP(=O)(O)O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H33NO5P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-24(19,23-5)14-25(20,21)22/h8,10,12H,6-7,9,11,13-14H2,1-5H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+
InChIKeyKVUROWATWAZVLQ-JTCWOHKRSA-N
MW393.40 g/mol
LogP4.97
Rot. Bonds12

About [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid

[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid (PubChem CID 19108351) has the molecular formula C17H33NO5P2 and a molecular weight of 393.40 g/mol. Its IUPAC name is [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid
PubChem CID19108351
Molecular FormulaC17H33NO5P2
Molecular Weight393.40 g/mol
Exact Mass393.18
IUPAC Name[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid
SMILESCOP(=O)(CP(=O)(O)O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H33NO5P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-24(19,23-5)14-25(20,21)22/h8,10,12H,6-7,9,11,13-14H2,1-5H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+
InChIKeyKVUROWATWAZVLQ-JTCWOHKRSA-N
XLogP4.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[methoxy-(3,7,11-trimethyldodeca-2,6,10-trienylamino)phosphoryl]methylphosphonic acid
CID 54016219
(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
3-dimethoxyphosphoryl-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propanamide
CID 10362671
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
[[(5E)-6,10-dimethylundeca-5,9-dienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
CID 19108375
[(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
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
CID 19108361
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305

Frequently Asked Questions

What is the IUPAC name of [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid?
The IUPAC name of [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid (CID 19108351) is [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid?
The canonical SMILES for [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid is COP(=O)(CP(=O)(O)O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid?
The InChIKey is KVUROWATWAZVLQ-JTCWOHKRSA-N. The full InChI is InChI=1S/C17H33NO5P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-24(19,23-5)14-25(20,21)22/h8,10,12H,6-7,9,11,13-14H2,1-5H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+.
What are the key properties of [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid?
[methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid has a molecular weight of 393.40 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 19108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).