[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium

C16H30NO3+ — CID 118183203

IUPAC[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(O)C[N+](C)(C)C
InChIInChI=1S/C16H30NO3/c1-13(2)8-7-9-14(3)10-16(19)20-12-15(18)11-17(4,5)6/h8,10,15,18H,7,9,11-12H2,1-6H3/q+1/b14-10+
InChIKeyFRCYJUYNJJQJIV-GXDHUFHOSA-N
MW284.42 g/mol
LogP2.29
Rot. Bonds8

About [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium

[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium (PubChem CID 118183203) has the molecular formula C16H30NO3+ and a molecular weight of 284.42 g/mol. Its IUPAC name is [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
PubChem CID118183203
Molecular FormulaC16H30NO3+
Molecular Weight284.42 g/mol
Exact Mass284.22
IUPAC Name[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(O)C[N+](C)(C)C
InChIInChI=1S/C16H30NO3/c1-13(2)8-7-9-14(3)10-16(19)20-12-15(18)11-17(4,5)6/h8,10,15,18H,7,9,11-12H2,1-6H3/q+1/b14-10+
InChIKeyFRCYJUYNJJQJIV-GXDHUFHOSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 148956116
[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
CID 101025386
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 137492210
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 139790238

Frequently Asked Questions

What is the IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium (CID 118183203) is [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium is CC(C)=CCC/C(C)=C/C(=O)OCC(O)C[N+](C)(C)C.
What is the InChIKey of [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium?
The InChIKey is FRCYJUYNJJQJIV-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H30NO3/c1-13(2)8-7-9-14(3)10-16(19)20-12-15(18)11-17(4,5)6/h8,10,15,18H,7,9,11-12H2,1-6H3/q+1/b14-10+.
What are the key properties of [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium?
[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium has a molecular weight of 284.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 118183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).