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

C41H79O8P — CID 138222598

IUPAC[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38H2,1-2H3,(H2,44,45,46)/b16-14-
InChIKeyNTTOSVVIJQURJW-PEZBUJJGSA-N
MW731.05 g/mol
LogP12.63
Rot. Bonds39

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

[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate (PubChem CID 138222598) has the molecular formula C41H79O8P and a molecular weight of 731.05 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate.

Molecular Properties

Compound Name[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
PubChem CID138222598
Molecular FormulaC41H79O8P
Molecular Weight731.05 g/mol
Exact Mass730.55
IUPAC Name[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38H2,1-2H3,(H2,44,45,46)/b16-14-
InChIKeyNTTOSVVIJQURJW-PEZBUJJGSA-N
XLogP12.63
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 512.63
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] docosanoate?
The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate (CID 138222598) is [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate.
What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
The InChIKey is NTTOSVVIJQURJW-PEZBUJJGSA-N. The full InChI is InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38H2,1-2H3,(H2,44,45,46)/b16-14-.
What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate?
[2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate has a molecular weight of 731.05 g/mol, XLogP of 12.63, 39 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] docosanoate is sourced from PubChem (CID 138222598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).