[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate

C19H37O10P — CID 138149022

IUPAC[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC
InChIInChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(13-21)15-27-30(24,25)26-14-16(12-20)28-18(22)10-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)
InChIKeyDYYSEBCEQGEXLG-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.48
Rot. Bonds19

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate (PubChem CID 138149022) has the molecular formula C19H37O10P and a molecular weight of 456.47 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate.

Molecular Properties

Compound Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
PubChem CID138149022
Molecular FormulaC19H37O10P
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC
InChIInChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(13-21)15-27-30(24,25)26-14-16(12-20)28-18(22)10-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)
InChIKeyDYYSEBCEQGEXLG-UHFFFAOYSA-N
XLogP2.48
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171
[1-[(2-heptadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] henicosanoate
CID 138238203

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate?
The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate (CID 138149022) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate.
What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate?
The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate is CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC.
What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate?
The InChIKey is DYYSEBCEQGEXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(13-21)15-27-30(24,25)26-14-16(12-20)28-18(22)10-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,24,25).
What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate?
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate has a molecular weight of 456.47 g/mol, XLogP of 2.48, 19 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-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate is sourced from PubChem (CID 138149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).