[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate

C13H26NO8P — CID 165240751

IUPAC[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C13H26NO8P/c1-3-4-5-6-13(17)20-9-12(16)10-22-23(18,19)21-8-7-14-11(2)15/h12,16H,3-10H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyKEPXSXJQLZFFEG-UHFFFAOYSA-N
MW355.32 g/mol
LogP0.74
Rot. Bonds13

About [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate (PubChem CID 165240751) has the molecular formula C13H26NO8P and a molecular weight of 355.32 g/mol. Its IUPAC name is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate
PubChem CID165240751
Molecular FormulaC13H26NO8P
Molecular Weight355.32 g/mol
Exact Mass355.14
IUPAC Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C13H26NO8P/c1-3-4-5-6-13(17)20-9-12(16)10-22-23(18,19)21-8-7-14-11(2)15/h12,16H,3-10H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyKEPXSXJQLZFFEG-UHFFFAOYSA-N
XLogP0.74
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.74
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

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tetradecanoate
CID 165206415
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 165289104
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 165331500
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 165230485
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165192184
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165290574
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
CID 165305531
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate?
The IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate (CID 165240751) is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate.
What is the SMILES notation for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate?
The canonical SMILES for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate is CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O.
What is the InChIKey of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate?
The InChIKey is KEPXSXJQLZFFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO8P/c1-3-4-5-6-13(17)20-9-12(16)10-22-23(18,19)21-8-7-14-11(2)15/h12,16H,3-10H2,1-2H3,(H,14,15)(H,18,19).
What are the key properties of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate?
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate has a molecular weight of 355.32 g/mol, XLogP of 0.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 165240751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).