methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate

C28H58NO8P — CID 88909302

IUPACmethyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
SMILESCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCC(=O)OC
InChIInChI=1S/C28H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-25-27(26-37-38(31,32)36-24-21-29)35-23-19-17-20-28(30)33-2/h27H,3-26,29H2,1-2H3,(H,31,32)
InChIKeyYXJDWVDKBOPXOY-UHFFFAOYSA-N
MW567.75 g/mol
LogP6.70
Rot. Bonds30

About methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate

methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate (PubChem CID 88909302) has the molecular formula C28H58NO8P and a molecular weight of 567.75 g/mol. Its IUPAC name is methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
PubChem CID88909302
Molecular FormulaC28H58NO8P
Molecular Weight567.75 g/mol
Exact Mass567.39
IUPAC Namemethyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
SMILESCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCC(=O)OC
InChIInChI=1S/C28H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-25-27(26-37-38(31,32)36-24-21-29)35-23-19-17-20-28(30)33-2/h27H,3-26,29H2,1-2H3,(H,31,32)
InChIKeyYXJDWVDKBOPXOY-UHFFFAOYSA-N
XLogP6.70
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138256094

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate?
The IUPAC name of methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate (CID 88909302) is methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate is CCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCC(=O)OC.
What is the InChIKey of methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate?
The InChIKey is YXJDWVDKBOPXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-34-25-27(26-37-38(31,32)36-24-21-29)35-23-19-17-20-28(30)33-2/h27H,3-26,29H2,1-2H3,(H,31,32).
What are the key properties of methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate?
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate has a molecular weight of 567.75 g/mol, XLogP of 6.70, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate is sourced from PubChem (CID 88909302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).