[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate

C35H67NO6 — CID 143597036

IUPAC[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)NC(C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H67NO6/c1-6-8-10-12-14-16-18-20-21-23-25-27-32(37)40-29-31(30-41-34(39)36-35(3,4)5)42-33(38)28-26-24-22-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3,(H,36,39)
InChIKeyBTIPCXQOSQEVNH-UHFFFAOYSA-N
MW597.92 g/mol
LogP9.98
Rot. Bonds28

About [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate

[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate (PubChem CID 143597036) has the molecular formula C35H67NO6 and a molecular weight of 597.92 g/mol. Its IUPAC name is [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate
PubChem CID143597036
Molecular FormulaC35H67NO6
Molecular Weight597.92 g/mol
Exact Mass597.50
IUPAC Name[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)NC(C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H67NO6/c1-6-8-10-12-14-16-18-20-21-23-25-27-32(37)40-29-31(30-41-34(39)36-35(3,4)5)42-33(38)28-26-24-22-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3,(H,36,39)
InChIKeyBTIPCXQOSQEVNH-UHFFFAOYSA-N
XLogP9.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate (CID 143597036) is [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)NC(C)(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate?
The InChIKey is BTIPCXQOSQEVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO6/c1-6-8-10-12-14-16-18-20-21-23-25-27-32(37)40-29-31(30-41-34(39)36-35(3,4)5)42-33(38)28-26-24-22-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3,(H,36,39).
What are the key properties of [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate?
[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate has a molecular weight of 597.92 g/mol, XLogP of 9.98, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 143597036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).