[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate

C15H30NO8P — CID 165184690

IUPAC[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate
SMILESCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCC
InChIInChI=1S/C15H30NO8P/c1-3-5-6-8-14(18)16-9-10-23-25(20,21)24-12-13(17)11-22-15(19)7-4-2/h13,17H,3-12H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyAQFMBVLKPOUMSW-UHFFFAOYSA-N
MW383.38 g/mol
LogP1.52
Rot. Bonds15

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate (PubChem CID 165184690) has the molecular formula C15H30NO8P and a molecular weight of 383.38 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate
PubChem CID165184690
Molecular FormulaC15H30NO8P
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate
SMILESCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCC
InChIInChI=1S/C15H30NO8P/c1-3-5-6-8-14(18)16-9-10-23-25(20,21)24-12-13(17)11-22-15(19)7-4-2/h13,17H,3-12H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyAQFMBVLKPOUMSW-UHFFFAOYSA-N
XLogP1.52
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.52
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-(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-(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] heptacosanoate
CID 165215495
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
CID 165305531

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate (CID 165184690) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate is CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCC.
What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate?
The InChIKey is AQFMBVLKPOUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO8P/c1-3-5-6-8-14(18)16-9-10-23-25(20,21)24-12-13(17)11-22-15(19)7-4-2/h13,17H,3-12H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate?
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate has a molecular weight of 383.38 g/mol, XLogP of 1.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] butanoate is sourced from PubChem (CID 165184690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).