2,3-dihydroxypropyl octanoate

C11H22O4 — CID 3033877

💊View drug profile → monoctanoin
IUPAC2,3-dihydroxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChIKeyGHBFNMLVSPCDGN-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.24
Rot. Bonds9

About 2,3-dihydroxypropyl octanoate

2,3-dihydroxypropyl octanoate (PubChem CID 3033877) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octanoate
PubChem CID3033877
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2,3-dihydroxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChIKeyGHBFNMLVSPCDGN-UHFFFAOYSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-dihydroxypropyl octanoate?
The IUPAC name of 2,3-dihydroxypropyl octanoate (CID 3033877) is 2,3-dihydroxypropyl octanoate.
What is the SMILES notation for 2,3-dihydroxypropyl octanoate?
The canonical SMILES for 2,3-dihydroxypropyl octanoate is CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octanoate?
The InChIKey is GHBFNMLVSPCDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octanoate?
2,3-dihydroxypropyl octanoate has a molecular weight of 218.29 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octanoate is sourced from PubChem (CID 3033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).