(2-decanoyloxy-3-hydroxypropyl) decanoate

C23H44O5 — CID 1321

IUPAC(2-decanoyloxy-3-hydroxypropyl) decanoate
SMILESCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3
InChIKeyGNSDEDOVXZDMKM-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.72
Rot. Bonds20

About (2-decanoyloxy-3-hydroxypropyl) decanoate

(2-decanoyloxy-3-hydroxypropyl) decanoate (PubChem CID 1321) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is (2-decanoyloxy-3-hydroxypropyl) decanoate.

Molecular Properties

Compound Name(2-decanoyloxy-3-hydroxypropyl) decanoate
PubChem CID1321
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name(2-decanoyloxy-3-hydroxypropyl) decanoate
SMILESCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3
InChIKeyGNSDEDOVXZDMKM-UHFFFAOYSA-N
XLogP5.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-decanoyloxy-3-hydroxypropyl) decanoate?
The IUPAC name of (2-decanoyloxy-3-hydroxypropyl) decanoate (CID 1321) is (2-decanoyloxy-3-hydroxypropyl) decanoate.
What is the SMILES notation for (2-decanoyloxy-3-hydroxypropyl) decanoate?
The canonical SMILES for (2-decanoyloxy-3-hydroxypropyl) decanoate is CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of (2-decanoyloxy-3-hydroxypropyl) decanoate?
The InChIKey is GNSDEDOVXZDMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3.
What are the key properties of (2-decanoyloxy-3-hydroxypropyl) decanoate?
(2-decanoyloxy-3-hydroxypropyl) decanoate has a molecular weight of 400.60 g/mol, XLogP of 5.72, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decanoyloxy-3-hydroxypropyl) decanoate is sourced from PubChem (CID 1321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).