[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate

C36H69O8P — CID 138138421

IUPAC[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H2,39,40,41)/b16-14-
InChIKeyCSJIEBSKNZPSGE-PEZBUJJGSA-N
MW660.91 g/mol
LogP10.68
Rot. Bonds34

About [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate (PubChem CID 138138421) has the molecular formula C36H69O8P and a molecular weight of 660.91 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate.

Molecular Properties

Compound Name[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
PubChem CID138138421
Molecular FormulaC36H69O8P
Molecular Weight660.91 g/mol
Exact Mass660.47
IUPAC Name[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H2,39,40,41)/b16-14-
InChIKeyCSJIEBSKNZPSGE-PEZBUJJGSA-N
XLogP10.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate?
The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate (CID 138138421) is [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate.
What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate?
The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate?
The InChIKey is CSJIEBSKNZPSGE-PEZBUJJGSA-N. The full InChI is InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H2,39,40,41)/b16-14-.
What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate?
[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate has a molecular weight of 660.91 g/mol, XLogP of 10.68, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate is sourced from PubChem (CID 138138421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).