[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate

C35H65O8P-2 — CID 71627247

IUPAC[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1
InChIKeySOEWBJRWWSGRKM-NTEJXHNLSA-L
MW644.87 g/mol
LogP9.03
Rot. Bonds33

About [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate

[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate (PubChem CID 71627247) has the molecular formula C35H65O8P-2 and a molecular weight of 644.87 g/mol. Its IUPAC name is [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
PubChem CID71627247
Molecular FormulaC35H65O8P-2
Molecular Weight644.87 g/mol
Exact Mass644.44
IUPAC Name[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1
InChIKeySOEWBJRWWSGRKM-NTEJXHNLSA-L
XLogP9.03
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 59.03
H-Bond Donors ≤ 50
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)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl] phosphate
CID 86289116
sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
CID 167994139
[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate
CID 171703634
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 134748378
[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 118698109
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate?
The IUPAC name of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate (CID 71627247) is [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate.
What is the SMILES notation for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate?
The canonical SMILES for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate?
The InChIKey is SOEWBJRWWSGRKM-NTEJXHNLSA-L. The full InChI is InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1.
What are the key properties of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate?
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate has a molecular weight of 644.87 g/mol, XLogP of 9.03, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate is sourced from PubChem (CID 71627247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).