[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate

C27H52NO8P — CID 165266731

IUPAC[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C27H52NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(31)34-23-25(29)24-36-37(32,33)35-22-21-28-26(30)19-17-6-4-2/h10-11,25,29H,3-9,12-24H2,1-2H3,(H,28,30)(H,32,33)/b11-10-
InChIKeyODZXGEUUZVYFHH-KHPPLWFESA-N
MW549.69 g/mol
LogP5.98
Rot. Bonds26

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate (PubChem CID 165266731) has the molecular formula C27H52NO8P and a molecular weight of 549.69 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate
PubChem CID165266731
Molecular FormulaC27H52NO8P
Molecular Weight549.69 g/mol
Exact Mass549.34
IUPAC Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C27H52NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(31)34-23-25(29)24-36-37(32,33)35-22-21-28-26(30)19-17-6-4-2/h10-11,25,29H,3-9,12-24H2,1-2H3,(H,28,30)(H,32,33)/b11-10-
InChIKeyODZXGEUUZVYFHH-KHPPLWFESA-N
XLogP5.98
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[2-hydroxy-3-[hydroxy-[2-[[(Z)-pentadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165309314
[2-hydroxy-3-[hydroxy-[2-(tridecanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165269942
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
CID 165205762
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165222083
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165245483
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] icosanoate
CID 165213496
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 165216739
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165202102
[2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-heptadec-9-enoate
CID 165252283
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
CID 165227647
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165258117
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
CID 165281154

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate?
The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate (CID 165266731) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate?
The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC.
What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate?
The InChIKey is ODZXGEUUZVYFHH-KHPPLWFESA-N. The full InChI is InChI=1S/C27H52NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(31)34-23-25(29)24-36-37(32,33)35-22-21-28-26(30)19-17-6-4-2/h10-11,25,29H,3-9,12-24H2,1-2H3,(H,28,30)(H,32,33)/b11-10-.
What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate?
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate has a molecular weight of 549.69 g/mol, XLogP of 5.98, 26 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] (Z)-hexadec-9-enoate is sourced from PubChem (CID 165266731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).