[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate

C32H61O10P — CID 138172645

IUPAC[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C32H61O10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-32(36)42-30(26-34)28-40-43(37,38)39-27-29(25-33)41-31(35)23-21-19-17-10-8-6-4-2/h12-13,29-30,33-34H,3-11,14-28H2,1-2H3,(H,37,38)/b13-12-
InChIKeyHUMLOYNBKMLHFW-SEYXRHQNSA-N
MW636.80 g/mol
LogP7.33
Rot. Bonds31

About [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate

[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138172645) has the molecular formula C32H61O10P and a molecular weight of 636.80 g/mol. Its IUPAC name is [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
PubChem CID138172645
Molecular FormulaC32H61O10P
Molecular Weight636.80 g/mol
Exact Mass636.40
IUPAC Name[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C32H61O10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-32(36)42-30(26-34)28-40-43(37,38)39-27-29(25-33)41-31(35)23-21-19-17-10-8-6-4-2/h12-13,29-30,33-34H,3-11,14-28H2,1-2H3,(H,37,38)/b13-12-
InChIKeyHUMLOYNBKMLHFW-SEYXRHQNSA-N
XLogP7.33
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.33
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-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138191780
[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-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-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate?
The IUPAC name of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate (CID 138172645) is [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate?
The canonical SMILES for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate?
The InChIKey is HUMLOYNBKMLHFW-SEYXRHQNSA-N. The full InChI is InChI=1S/C32H61O10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-32(36)42-30(26-34)28-40-43(37,38)39-27-29(25-33)41-31(35)23-21-19-17-10-8-6-4-2/h12-13,29-30,33-34H,3-11,14-28H2,1-2H3,(H,37,38)/b13-12-.
What are the key properties of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate?
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 636.80 g/mol, XLogP of 7.33, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138172645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).