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

C42H83NO5 — CID 87416131

IUPAC[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-39,43H2,1-2H3
InChIKeyRRRITGVMNKAULU-UHFFFAOYSA-N
MW682.13 g/mol
LogP12.07
Rot. Bonds39

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

[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate (PubChem CID 87416131) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
PubChem CID87416131
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Name[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-39,43H2,1-2H3
InChIKeyRRRITGVMNKAULU-UHFFFAOYSA-N
XLogP12.07
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 512.07
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-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
CID 173075565
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
CID 87103074
decyl 6,6-dimethylheptanoate
CID 141285002
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
butyl dodecanoate;stannane
CID 173127459
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate?
The IUPAC name of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate (CID 87416131) is [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate?
The canonical SMILES for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate?
The InChIKey is RRRITGVMNKAULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-39,43H2,1-2H3.
What are the key properties of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate?
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate has a molecular weight of 682.13 g/mol, XLogP of 12.07, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate is sourced from PubChem (CID 87416131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).