[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate

C33H63O10P — CID 138191780

IUPAC[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC
InChIInChI=1S/C33H63O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33(37)43-31(27-35)29-41-44(38,39)40-28-30(26-34)42-32(36)24-22-20-18-12-10-8-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3,(H,38,39)/b14-13-
InChIKeyKBOPODOPRCNRQW-YPKPFQOOSA-N
MW650.83 g/mol
LogP7.72
Rot. Bonds32

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138191780) has the molecular formula C33H63O10P and a molecular weight of 650.83 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
PubChem CID138191780
Molecular FormulaC33H63O10P
Molecular Weight650.83 g/mol
Exact Mass650.42
IUPAC Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC
InChIInChI=1S/C33H63O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33(37)43-31(27-35)29-41-44(38,39)40-28-30(26-34)42-32(36)24-22-20-18-12-10-8-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3,(H,38,39)/b14-13-
InChIKeyKBOPODOPRCNRQW-YPKPFQOOSA-N
XLogP7.72
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 57.72
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

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138165847
[1-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138143106
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138259243
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
CID 138228917
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
CID 138306029
[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138146116
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138284798
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138172645
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138123234
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] tricosanoate
CID 138289845
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138136413
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138150191

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?
The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate (CID 138191780) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?
The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC.
What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?
The InChIKey is KBOPODOPRCNRQW-YPKPFQOOSA-N. The full InChI is InChI=1S/C33H63O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33(37)43-31(27-35)29-41-44(38,39)40-28-30(26-34)42-32(36)24-22-20-18-12-10-8-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3,(H,38,39)/b14-13-.
What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 650.83 g/mol, XLogP of 7.72, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138191780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).