[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate

C20H40NO8P — CID 165193978

IUPAC[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCC
InChIInChI=1S/C20H40NO8P/c1-3-5-7-8-9-10-11-13-20(24)27-16-18(22)17-29-30(25,26)28-15-14-21-19(23)12-6-4-2/h18,22H,3-17H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyCBBVKPAYRNZJKZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.47
Rot. Bonds20

About [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate

[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate (PubChem CID 165193978) has the molecular formula C20H40NO8P and a molecular weight of 453.51 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate
PubChem CID165193978
Molecular FormulaC20H40NO8P
Molecular Weight453.51 g/mol
Exact Mass453.25
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCC
InChIInChI=1S/C20H40NO8P/c1-3-5-7-8-9-10-11-13-20(24)27-16-18(22)17-29-30(25,26)28-15-14-21-19(23)12-6-4-2/h18,22H,3-17H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyCBBVKPAYRNZJKZ-UHFFFAOYSA-N
XLogP3.47
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 165329267
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
CID 165319622
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptacosanoate
CID 165215495

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate (CID 165193978) is [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate is CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate?
The InChIKey is CBBVKPAYRNZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO8P/c1-3-5-7-8-9-10-11-13-20(24)27-16-18(22)17-29-30(25,26)28-15-14-21-19(23)12-6-4-2/h18,22H,3-17H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate?
[2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate has a molecular weight of 453.51 g/mol, XLogP of 3.47, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[2-(pentanoylamino)ethoxy]phosphoryl]oxypropyl] decanoate is sourced from PubChem (CID 165193978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).