[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

C35H55O8P — CID 134745924

IUPAC[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
SMILESCC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
InChIInChI=1S/C35H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-17,19,33H,3-4,18,20-32H2,1-2H3,(H2,38,39,40)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+
InChIKeyLBPIRSMCBIOETC-VDFZJUKXSA-N
MW634.79 g/mol
LogP8.95
Rot. Bonds27

About [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134745924) has the molecular formula C35H55O8P and a molecular weight of 634.79 g/mol. Its IUPAC name is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

Compound Name[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
PubChem CID134745924
Molecular FormulaC35H55O8P
Molecular Weight634.79 g/mol
Exact Mass634.36
IUPAC Name[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
SMILESCC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
InChIInChI=1S/C35H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-17,19,33H,3-4,18,20-32H2,1-2H3,(H2,38,39,40)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+
InChIKeyLBPIRSMCBIOETC-VDFZJUKXSA-N
XLogP8.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate with MolForge

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Related Compounds

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
CID 134757344
[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
CID 134762557
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate
CID 134741453
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 134764809
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 134722700
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134753282
[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (14E,16E)-tricosa-14,16-dienoate
CID 134765587
[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate
CID 134745608
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 134774721
[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate
CID 134734719
[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
CID 134755213
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134755495

Frequently Asked Questions

What is the IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134745924) is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.
What is the SMILES notation for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The canonical SMILES for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C/C=C/C=C/CC.
What is the InChIKey of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The InChIKey is LBPIRSMCBIOETC-VDFZJUKXSA-N. The full InChI is InChI=1S/C35H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-17,19,33H,3-4,18,20-32H2,1-2H3,(H2,38,39,40)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+.
What are the key properties of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?
[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 634.79 g/mol, XLogP of 8.95, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134745924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).