[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate

C29H51N3O7 — CID 153491267

IUPAC[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)Cn1cc(CCC(=O)OCCO)nn1
InChIInChI=1S/C29H51N3O7/c1-3-5-7-9-11-13-15-17-29(36)39-26(24-38-27(34)16-14-12-10-8-6-4-2)23-32-22-25(30-31-32)18-19-28(35)37-21-20-33/h22,26,33H,3-21,23-24H2,1-2H3
InChIKeyRZHBAORSCWIBMX-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.09
Rot. Bonds25

About [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate

[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate (PubChem CID 153491267) has the molecular formula C29H51N3O7 and a molecular weight of 553.74 g/mol. Its IUPAC name is [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate
PubChem CID153491267
Molecular FormulaC29H51N3O7
Molecular Weight553.74 g/mol
Exact Mass553.37
IUPAC Name[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)Cn1cc(CCC(=O)OCCO)nn1
InChIInChI=1S/C29H51N3O7/c1-3-5-7-9-11-13-15-17-29(36)39-26(24-38-27(34)16-14-12-10-8-6-4-2)23-32-22-25(30-31-32)18-19-28(35)37-21-20-33/h22,26,33H,3-21,23-24H2,1-2H3
InChIKeyRZHBAORSCWIBMX-UHFFFAOYSA-N
XLogP5.09
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate 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-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate
CID 134219151
[2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane
CID 145405780
[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134219020
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
(3-decanoyloxy-2-octadecanoyloxypropyl) octadecanoate
CID 156589044
[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816855
[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
CID 131778992
[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131815608
2,3-di(pentadecanoyloxy)propyl dotriacontanoate
CID 165181556
(3-hexadecanoyloxy-2-pentacosanoyloxypropyl) tritriacontanoate
CID 165223513

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate?
The IUPAC name of [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate (CID 153491267) is [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate.
What is the SMILES notation for [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate?
The canonical SMILES for [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)Cn1cc(CCC(=O)OCCO)nn1.
What is the InChIKey of [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate?
The InChIKey is RZHBAORSCWIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O7/c1-3-5-7-9-11-13-15-17-29(36)39-26(24-38-27(34)16-14-12-10-8-6-4-2)23-32-22-25(30-31-32)18-19-28(35)37-21-20-33/h22,26,33H,3-21,23-24H2,1-2H3.
What are the key properties of [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate?
[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate has a molecular weight of 553.74 g/mol, XLogP of 5.09, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate is sourced from PubChem (CID 153491267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).