2,3-di(dodecanoyloxy)propyl dodecanoate

C39H74O6 — CID 10851

IUPAC2,3-di(dodecanoyloxy)propyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyVMPHSYLJUKZBJJ-UHFFFAOYSA-N
MW639.02 g/mol
LogP11.75
Rot. Bonds35

About 2,3-di(dodecanoyloxy)propyl dodecanoate

2,3-di(dodecanoyloxy)propyl dodecanoate (PubChem CID 10851) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is 2,3-di(dodecanoyloxy)propyl dodecanoate.

Molecular Properties

Compound Name2,3-di(dodecanoyloxy)propyl dodecanoate
PubChem CID10851
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name2,3-di(dodecanoyloxy)propyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyVMPHSYLJUKZBJJ-UHFFFAOYSA-N
XLogP11.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 511.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate?
The IUPAC name of 2,3-di(dodecanoyloxy)propyl dodecanoate (CID 10851) is 2,3-di(dodecanoyloxy)propyl dodecanoate.
What is the SMILES notation for 2,3-di(dodecanoyloxy)propyl dodecanoate?
The canonical SMILES for 2,3-di(dodecanoyloxy)propyl dodecanoate is CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,3-di(dodecanoyloxy)propyl dodecanoate?
The InChIKey is VMPHSYLJUKZBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3.
What are the key properties of 2,3-di(dodecanoyloxy)propyl dodecanoate?
2,3-di(dodecanoyloxy)propyl dodecanoate has a molecular weight of 639.02 g/mol, XLogP of 11.75, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dodecanoyloxy)propyl dodecanoate is sourced from PubChem (CID 10851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).