[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate

C47H91O10P — CID 138179216

IUPAC[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C47H91O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-28-14-12-10-8-6-4-2/h10,12,44-45,48-49H,3-9,11,13-43H2,1-2H3,(H,52,53)/b12-10-
InChIKeyIOVMKAYJVJIPOX-BENRWUELSA-N
MW847.21 g/mol
LogP13.18
Rot. Bonds46

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate (PubChem CID 138179216) has the molecular formula C47H91O10P and a molecular weight of 847.21 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate.

Molecular Properties

Compound Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
PubChem CID138179216
Molecular FormulaC47H91O10P
Molecular Weight847.21 g/mol
Exact Mass846.63
IUPAC Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C47H91O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-28-14-12-10-8-6-4-2/h10,12,44-45,48-49H,3-9,11,13-43H2,1-2H3,(H,52,53)/b12-10-
InChIKeyIOVMKAYJVJIPOX-BENRWUELSA-N
XLogP13.18
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.21
LogP ≤ 513.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate
CID 134786112
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] henicosanoate
CID 134767708
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate
CID 52926399
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 134762439
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 52926376
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate
CID 134783575
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate
CID 134759055
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 138124434
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-6-enoate
CID 134779777
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
CID 75959375
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 53480618
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] octadecanoate
CID 134727113

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate?
The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate (CID 138179216) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate.
What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate?
The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate?
The InChIKey is IOVMKAYJVJIPOX-BENRWUELSA-N. The full InChI is InChI=1S/C47H91O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-28-14-12-10-8-6-4-2/h10,12,44-45,48-49H,3-9,11,13-43H2,1-2H3,(H,52,53)/b12-10-.
What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate?
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate has a molecular weight of 847.21 g/mol, XLogP of 13.18, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).