2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate

C11H22NO8P — CID 159836230

IUPAC2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate
SMILESCCC(C=CCC(=O)OCCOP(=O)(O)OCCN)OO
InChIInChI=1S/C11H22NO8P/c1-2-10(20-14)4-3-5-11(13)17-8-9-19-21(15,16)18-7-6-12/h3-4,10,14H,2,5-9,12H2,1H3,(H,15,16)
InChIKeyCXFBUDREDNANSU-UHFFFAOYSA-N
MW327.27 g/mol
LogP0.84
Rot. Bonds12

About 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate

2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate (PubChem CID 159836230) has the molecular formula C11H22NO8P and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate.

Molecular Properties

Compound Name2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate
PubChem CID159836230
Molecular FormulaC11H22NO8P
Molecular Weight327.27 g/mol
Exact Mass327.11
IUPAC Name2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate
SMILESCCC(C=CCC(=O)OCCOP(=O)(O)OCCN)OO
InChIInChI=1S/C11H22NO8P/c1-2-10(20-14)4-3-5-11(13)17-8-9-19-21(15,16)18-7-6-12/h3-4,10,14H,2,5-9,12H2,1H3,(H,15,16)
InChIKeyCXFBUDREDNANSU-UHFFFAOYSA-N
XLogP0.84
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl icosanoate
CID 164513427
2-aminoethyl 2-methoxyethyl hydrogen phosphate
CID 59087649
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 2-methylpropanoate
CID 126647188
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
CID 138215272
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
CID 138177616
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate
CID 164813591
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 146014753
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] propanoate
CID 137319661
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 166174515
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate
CID 154573149
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methoxypropyl] (Z)-octadec-9-enoate
CID 127051629

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate?
The IUPAC name of 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate (CID 159836230) is 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate.
What is the SMILES notation for 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate?
The canonical SMILES for 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate is CCC(C=CCC(=O)OCCOP(=O)(O)OCCN)OO.
What is the InChIKey of 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate?
The InChIKey is CXFBUDREDNANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO8P/c1-2-10(20-14)4-3-5-11(13)17-8-9-19-21(15,16)18-7-6-12/h3-4,10,14H,2,5-9,12H2,1H3,(H,15,16).
What are the key properties of 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate?
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate has a molecular weight of 327.27 g/mol, XLogP of 0.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 5-hydroperoxyhept-3-enoate is sourced from PubChem (CID 159836230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).