2,3-di(hexanoyloxy)propyl hexanoate

C21H38O6 — CID 12131

IUPAC2,3-di(hexanoyloxy)propyl hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKeyMAYCICSNZYXLHB-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.73
Rot. Bonds17

About 2,3-di(hexanoyloxy)propyl hexanoate

2,3-di(hexanoyloxy)propyl hexanoate (PubChem CID 12131) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2,3-di(hexanoyloxy)propyl hexanoate.

Molecular Properties

Compound Name2,3-di(hexanoyloxy)propyl hexanoate
PubChem CID12131
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name2,3-di(hexanoyloxy)propyl hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKeyMAYCICSNZYXLHB-UHFFFAOYSA-N
XLogP4.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
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 2,3-di(hexanoyloxy)propyl hexanoate 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

Tricaprylin
CID 10850
Tricaprin
CID 69310
Triheptanoin
CID 69286
Tripalmitin
CID 11147
Trimyristin
CID 11148
Tristearin
CID 11146
Diisopropyl Adipate
CID 23368
Glyceryl Tribehenate
CID 62726
Trilaurin
CID 10851
Bis(2-(2-butoxyethoxy)ethyl) adipate
CID 8836
Triarachidin
CID 522017
Dihexyl Adipate
CID 8046

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexanoyloxy)propyl hexanoate?
The IUPAC name of 2,3-di(hexanoyloxy)propyl hexanoate (CID 12131) is 2,3-di(hexanoyloxy)propyl hexanoate.
What is the SMILES notation for 2,3-di(hexanoyloxy)propyl hexanoate?
The canonical SMILES for 2,3-di(hexanoyloxy)propyl hexanoate is CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of 2,3-di(hexanoyloxy)propyl hexanoate?
The InChIKey is MAYCICSNZYXLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 2,3-di(hexanoyloxy)propyl hexanoate?
2,3-di(hexanoyloxy)propyl hexanoate has a molecular weight of 386.53 g/mol, XLogP of 4.73, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexanoyloxy)propyl hexanoate is sourced from PubChem (CID 12131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).