3-octanoyloxypropyl octanoate

C19H36O4 — CID 3085110

IUPAC3-octanoyloxypropyl octanoate
SMILESCCCCCCCC(=O)OCCCOC(=O)CCCCCCC
InChIInChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyXBBMJUWOCGWHRP-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds16

About 3-octanoyloxypropyl octanoate

3-octanoyloxypropyl octanoate (PubChem CID 3085110) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-octanoyloxypropyl octanoate.

Molecular Properties

Compound Name3-octanoyloxypropyl octanoate
PubChem CID3085110
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3-octanoyloxypropyl octanoate
SMILESCCCCCCCC(=O)OCCCOC(=O)CCCCCCC
InChIInChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyXBBMJUWOCGWHRP-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
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 3-octanoyloxypropyl octanoate?
The IUPAC name of 3-octanoyloxypropyl octanoate (CID 3085110) is 3-octanoyloxypropyl octanoate.
What is the SMILES notation for 3-octanoyloxypropyl octanoate?
The canonical SMILES for 3-octanoyloxypropyl octanoate is CCCCCCCC(=O)OCCCOC(=O)CCCCCCC.
What is the InChIKey of 3-octanoyloxypropyl octanoate?
The InChIKey is XBBMJUWOCGWHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 3-octanoyloxypropyl octanoate?
3-octanoyloxypropyl octanoate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octanoyloxypropyl octanoate is sourced from PubChem (CID 3085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).