1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one

C18H32NO5P — CID 173331262

IUPAC1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one
SMILESCC(=O)CP(=O)(ON)OOCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32NO5P/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-24-25(21,23-19)14-18(5)20/h8,10,12H,6-7,9,11,13-14,19H2,1-5H3
InChIKeyUHKRPXRUSMUUFW-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.03
Rot. Bonds13

About 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one

1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one (PubChem CID 173331262) has the molecular formula C18H32NO5P and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one.

Molecular Properties

Compound Name1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one
PubChem CID173331262
Molecular FormulaC18H32NO5P
Molecular Weight373.43 g/mol
Exact Mass373.20
IUPAC Name1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one
SMILESCC(=O)CP(=O)(ON)OOCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32NO5P/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-24-25(21,23-19)14-18(5)20/h8,10,12H,6-7,9,11,13-14,19H2,1-5H3
InChIKeyUHKRPXRUSMUUFW-UHFFFAOYSA-N
XLogP5.03
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate
CID 173263974
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
[(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
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714

Frequently Asked Questions

What is the IUPAC name of 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one?
The IUPAC name of 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one (CID 173331262) is 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one.
What is the SMILES notation for 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one?
The canonical SMILES for 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one is CC(=O)CP(=O)(ON)OOCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one?
The InChIKey is UHKRPXRUSMUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO5P/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-24-25(21,23-19)14-18(5)20/h8,10,12H,6-7,9,11,13-14,19H2,1-5H3.
What are the key properties of 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one?
1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one has a molecular weight of 373.43 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aminooxy(3,7,11-trimethyldodeca-2,6,10-trienylperoxy)phosphoryl]propan-2-one is sourced from PubChem (CID 173331262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).