[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate

C34H64NO8P — CID 134729370

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h16-17,21,23,32H,3-15,18-20,22,24-31,35H2,1-2H3,(H,38,39)/b17-16+,23-21+
InChIKeyFGEJQPHOVGCCRF-ASMFZGAFSA-N
MW645.86 g/mol
LogP8.88
Rot. Bonds32

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate (PubChem CID 134729370) has the molecular formula C34H64NO8P and a molecular weight of 645.86 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
PubChem CID134729370
Molecular FormulaC34H64NO8P
Molecular Weight645.86 g/mol
Exact Mass645.44
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h16-17,21,23,32H,3-15,18-20,22,24-31,35H2,1-2H3,(H,38,39)/b17-16+,23-21+
InChIKeyFGEJQPHOVGCCRF-ASMFZGAFSA-N
XLogP8.88
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.86
LogP ≤ 58.88
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162804017
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 53479779
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134747381
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate
CID 134763519
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 53479665
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
CID 134746516
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate
CID 132993436
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate
CID 132993441
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-tetracos-11-enoate
CID 134776908
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] docosa-4,7,10,13,16-pentaenoate
CID 163075572
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134755238
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134751822

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate (CID 134729370) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?
The InChIKey is FGEJQPHOVGCCRF-ASMFZGAFSA-N. The full InChI is InChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h16-17,21,23,32H,3-15,18-20,22,24-31,35H2,1-2H3,(H,38,39)/b17-16+,23-21+.
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate has a molecular weight of 645.86 g/mol, XLogP of 8.88, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate is sourced from PubChem (CID 134729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).