[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate

C41H79O8P — CID 138225683

IUPAC[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38H2,1-2H3,(H2,44,45,46)/b12-10-
InChIKeyODEYPNGSWIIERW-BENRWUELSA-N
MW731.05 g/mol
LogP12.63
Rot. Bonds39

About [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate

[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate (PubChem CID 138225683) has the molecular formula C41H79O8P and a molecular weight of 731.05 g/mol. Its IUPAC name is [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

Compound Name[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
PubChem CID138225683
Molecular FormulaC41H79O8P
Molecular Weight731.05 g/mol
Exact Mass730.55
IUPAC Name[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38H2,1-2H3,(H2,44,45,46)/b12-10-
InChIKeyODEYPNGSWIIERW-BENRWUELSA-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

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138244829
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134763649
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134748991
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (E)-octadec-13-enoate
CID 134772220
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-pentadec-9-enoate
CID 52928755
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tetradec-9-enoate
CID 138290907
[(2R)-1-phosphonooxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-icos-13-enoate
CID 134747743
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] hexacosanoate
CID 134720312
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-octadec-11-enoate
CID 134739523
[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (E)-hexadec-9-enoate
CID 134761180
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787

Frequently Asked Questions

What is the IUPAC name of [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?
The IUPAC name of [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate (CID 138225683) is [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate.
What is the SMILES notation for [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?
The canonical SMILES for [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?
The InChIKey is ODEYPNGSWIIERW-BENRWUELSA-N. The full InChI is InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38H2,1-2H3,(H2,44,45,46)/b12-10-.
What are the key properties of [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?
[3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate 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 [3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138225683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).