3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate

C24H48O11P2 — CID 174207549

IUPAC3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C24H48O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(26)32-19-17-20-33-37(30,31)35-22-23(25)21-34-36(27,28)29/h7-8,23,25H,2-6,9-22H2,1H3,(H,30,31)(H2,27,28,29)/b8-7-
InChIKeyRXQGSQLSEKMIPR-FPLPWBNLSA-N
MW574.59 g/mol
LogP5.56
Rot. Bonds26

About 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate

3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate (PubChem CID 174207549) has the molecular formula C24H48O11P2 and a molecular weight of 574.59 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate.

Molecular Properties

Compound Name3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
PubChem CID174207549
Molecular FormulaC24H48O11P2
Molecular Weight574.59 g/mol
Exact Mass574.27
IUPAC Name3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C24H48O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(26)32-19-17-20-33-37(30,31)35-22-23(25)21-34-36(27,28)29/h7-8,23,25H,2-6,9-22H2,1H3,(H,30,31)(H2,27,28,29)/b8-7-
InChIKeyRXQGSQLSEKMIPR-FPLPWBNLSA-N
XLogP5.56
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (Z)-octadec-9-enoate
CID 146426132
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate?
The IUPAC name of 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate (CID 174207549) is 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate.
What is the SMILES notation for 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate?
The canonical SMILES for 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)COP(=O)(O)O.
What is the InChIKey of 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate?
The InChIKey is RXQGSQLSEKMIPR-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H48O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(26)32-19-17-20-33-37(30,31)35-22-23(25)21-34-36(27,28)29/h7-8,23,25H,2-6,9-22H2,1H3,(H,30,31)(H2,27,28,29)/b8-7-.
What are the key properties of 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate?
3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate has a molecular weight of 574.59 g/mol, XLogP of 5.56, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate is sourced from PubChem (CID 174207549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).