3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate

C24H47O8P — CID 146426132

IUPAC3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C24H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)30-19-17-20-31-33(28,29)32-22-23(26)21-25/h9-10,23,25-26H,2-8,11-22H2,1H3,(H,28,29)/b10-9-
InChIKeyFYJJBNJAXDPIOO-KTKRTIGZSA-N
MW494.61 g/mol
LogP5.44
Rot. Bonds24

About 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate

3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate (PubChem CID 146426132) has the molecular formula C24H47O8P and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate
PubChem CID146426132
Molecular FormulaC24H47O8P
Molecular Weight494.61 g/mol
Exact Mass494.30
IUPAC Name3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C24H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)30-19-17-20-31-33(28,29)32-22-23(26)21-25/h9-10,23,25-26H,2-8,11-22H2,1H3,(H,28,29)/b10-9-
InChIKeyFYJJBNJAXDPIOO-KTKRTIGZSA-N
XLogP5.44
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
CID 138147046
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 52927445
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 138295389
3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
CID 174207549
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(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
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-heptadec-9-enoate
CID 138279189
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate
CID 134761816
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138309622
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-octadec-7-enoate
CID 134723603

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate (CID 146426132) is 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO.
What is the InChIKey of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate?
The InChIKey is FYJJBNJAXDPIOO-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)30-19-17-20-31-33(28,29)32-22-23(26)21-25/h9-10,23,25-26H,2-8,11-22H2,1H3,(H,28,29)/b10-9-.
What are the key properties of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate?
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate has a molecular weight of 494.61 g/mol, XLogP of 5.44, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 146426132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).