[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate

C35H65O8P — CID 87224295

IUPAC[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H65O8P/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/h23,25,27,29,33H,3-22,24,26,28,30-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1
InChIKeyCHPYMVHGDICYIK-MGBGTMOVSA-N
MW644.87 g/mol
LogP10.07
Rot. Bonds32

About [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate

[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate (PubChem CID 87224295) has the molecular formula C35H65O8P and a molecular weight of 644.87 g/mol. Its IUPAC name is [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate
PubChem CID87224295
Molecular FormulaC35H65O8P
Molecular Weight644.87 g/mol
Exact Mass644.44
IUPAC Name[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H65O8P/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/h23,25,27,29,33H,3-22,24,26,28,30-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1
InChIKeyCHPYMVHGDICYIK-MGBGTMOVSA-N
XLogP10.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134765087
[(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134730530
[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134736745
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (9E,11E)-octadeca-9,11-dienoate
CID 134725144
[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate
CID 134722030
[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-octadec-9-enoate
CID 134744133
[(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-6-enoate
CID 134759808
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156966670
[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 156967812
[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968019
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156966668
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 156967083

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate (CID 87224295) is [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate is CCCCCCCCCCCC=CC=CC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate?
The InChIKey is CHPYMVHGDICYIK-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H65O8P/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/h23,25,27,29,33H,3-22,24,26,28,30-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1.
What are the key properties of [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate?
[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate has a molecular weight of 644.87 g/mol, XLogP of 10.07, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 87224295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).