[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate

C34H65NO6 — CID 174216214

IUPAC[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)39-29-31(30-40-33(37)27-28-35)41-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,35H2,1-2H3
InChIKeyRHQIKKXETCGVSW-UHFFFAOYSA-N
MW583.90 g/mol
LogP8.74
Rot. Bonds31

About [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate

[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 174216214) has the molecular formula C34H65NO6 and a molecular weight of 583.90 g/mol. Its IUPAC name is [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID174216214
Molecular FormulaC34H65NO6
Molecular Weight583.90 g/mol
Exact Mass583.48
IUPAC Name[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)39-29-31(30-40-33(37)27-28-35)41-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,35H2,1-2H3
InChIKeyRHQIKKXETCGVSW-UHFFFAOYSA-N
XLogP8.74
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate (CID 174216214) is [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is RHQIKKXETCGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)39-29-31(30-40-33(37)27-28-35)41-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,35H2,1-2H3.
What are the key properties of [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate?
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 583.90 g/mol, XLogP of 8.74, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 174216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).