3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate

C25H52NO5P — CID 155318291

IUPAC3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCOP(C)(=O)OCCNC
InChIInChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(27)29-22-19-23-30-32(3,28)31-24-21-26-2/h26H,4-24H2,1-3H3
InChIKeyGEFGOVMIPBCOGX-UHFFFAOYSA-N
MW477.67 g/mol
LogP7.26
Rot. Bonds25

About 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate

3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate (PubChem CID 155318291) has the molecular formula C25H52NO5P and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate.

Molecular Properties

Compound Name3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate
PubChem CID155318291
Molecular FormulaC25H52NO5P
Molecular Weight477.67 g/mol
Exact Mass477.36
IUPAC Name3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCOP(C)(=O)OCCNC
InChIInChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(27)29-22-19-23-30-32(3,28)31-24-21-26-2/h26H,4-24H2,1-3H3
InChIKeyGEFGOVMIPBCOGX-UHFFFAOYSA-N
XLogP7.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

butyl 6-(methylamino)hexanoate
CID 14437323
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate?
The IUPAC name of 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate (CID 155318291) is 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate.
What is the SMILES notation for 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate?
The canonical SMILES for 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCOP(C)(=O)OCCNC.
What is the InChIKey of 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate?
The InChIKey is GEFGOVMIPBCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(27)29-22-19-23-30-32(3,28)31-24-21-26-2/h26H,4-24H2,1-3H3.
What are the key properties of 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate?
3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate has a molecular weight of 477.67 g/mol, XLogP of 7.26, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate is sourced from PubChem (CID 155318291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).