2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C19H37NO8P+ — CID 59153685

IUPAC2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CC(=O)OCC(COC(=O)C(CC)CCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C19H36NO8P/c1-7-10-11-16(8-2)19(22)26-15-17(14-25-18(21)9-3)28-29(23,24)27-13-12-20(4,5)6/h9,16-17H,3,7-8,10-15H2,1-2,4-6H3/p+1
InChIKeyMHSYFVWPTXKOCU-UHFFFAOYSA-O
MW438.48 g/mol
LogP2.68
Rot. Bonds16

About 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59153685) has the molecular formula C19H37NO8P+ and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59153685
Molecular FormulaC19H37NO8P+
Molecular Weight438.48 g/mol
Exact Mass438.23
IUPAC Name2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CC(=O)OCC(COC(=O)C(CC)CCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C19H36NO8P/c1-7-10-11-16(8-2)19(22)26-15-17(14-25-18(21)9-3)28-29(23,24)27-13-12-20(4,5)6/h9,16-17H,3,7-8,10-15H2,1-2,4-6H3/p+1
InChIKeyMHSYFVWPTXKOCU-UHFFFAOYSA-O
XLogP2.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667
2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101071319
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18664922
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
CID 101215337
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59153685) is 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=CC(=O)OCC(COC(=O)C(CC)CCCC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MHSYFVWPTXKOCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36NO8P/c1-7-10-11-16(8-2)19(22)26-15-17(14-25-18(21)9-3)28-29(23,24)27-13-12-20(4,5)6/h9,16-17H,3,7-8,10-15H2,1-2,4-6H3/p+1.
What are the key properties of 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 438.48 g/mol, XLogP of 2.68, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59153685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).