[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate

C43H85NO5 — CID 87103074

IUPAC[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CO)(CCOC(=O)CCCCCCCCCCCCCCCCC)NC
InChIInChI=1S/C43H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(46)48-38-36-43(40-45,44-3)37-39-49-42(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45H,4-40H2,1-3H3
InChIKeyNYDYWDOOHDUIDE-UHFFFAOYSA-N
MW696.15 g/mol
LogP12.33
Rot. Bonds40

About [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate

[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate (PubChem CID 87103074) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
PubChem CID87103074
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CO)(CCOC(=O)CCCCCCCCCCCCCCCCC)NC
InChIInChI=1S/C43H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(46)48-38-36-43(40-45,44-3)37-39-49-42(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45H,4-40H2,1-3H3
InChIKeyNYDYWDOOHDUIDE-UHFFFAOYSA-N
XLogP12.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride
CID 173393215
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate?
The IUPAC name of [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate (CID 87103074) is [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate.
What is the SMILES notation for [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate?
The canonical SMILES for [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(CO)(CCOC(=O)CCCCCCCCCCCCCCCCC)NC.
What is the InChIKey of [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate?
The InChIKey is NYDYWDOOHDUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(46)48-38-36-43(40-45,44-3)37-39-49-42(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45H,4-40H2,1-3H3.
What are the key properties of [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate?
[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate has a molecular weight of 696.15 g/mol, XLogP of 12.33, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate is sourced from PubChem (CID 87103074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).