(3-hydroxy-2-octanoyloxypropyl) octanoate

C19H36O5 — CID 1323

IUPAC(3-hydroxy-2-octanoyloxypropyl) octanoate
SMILESCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
InChIKeyZQBULZYTDGUSSK-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.15
Rot. Bonds16

About (3-hydroxy-2-octanoyloxypropyl) octanoate

(3-hydroxy-2-octanoyloxypropyl) octanoate (PubChem CID 1323) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (3-hydroxy-2-octanoyloxypropyl) octanoate.

Molecular Properties

Compound Name(3-hydroxy-2-octanoyloxypropyl) octanoate
PubChem CID1323
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(3-hydroxy-2-octanoyloxypropyl) octanoate
SMILESCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
InChIKeyZQBULZYTDGUSSK-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.15
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 (3-hydroxy-2-octanoyloxypropyl) octanoate?
The IUPAC name of (3-hydroxy-2-octanoyloxypropyl) octanoate (CID 1323) is (3-hydroxy-2-octanoyloxypropyl) octanoate.
What is the SMILES notation for (3-hydroxy-2-octanoyloxypropyl) octanoate?
The canonical SMILES for (3-hydroxy-2-octanoyloxypropyl) octanoate is CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.
What is the InChIKey of (3-hydroxy-2-octanoyloxypropyl) octanoate?
The InChIKey is ZQBULZYTDGUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3.
What are the key properties of (3-hydroxy-2-octanoyloxypropyl) octanoate?
(3-hydroxy-2-octanoyloxypropyl) octanoate has a molecular weight of 344.49 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-octanoyloxypropyl) octanoate is sourced from PubChem (CID 1323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).