3-nonanoyloxypropyl nonanoate

C21H40O4 — CID 14839733

IUPAC3-nonanoyloxypropyl nonanoate
SMILESCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-11-13-16-20(22)24-18-15-19-25-21(23)17-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyDKEVPXLUNUYNBV-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds18

About 3-nonanoyloxypropyl nonanoate

3-nonanoyloxypropyl nonanoate (PubChem CID 14839733) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-nonanoyloxypropyl nonanoate.

Molecular Properties

Compound Name3-nonanoyloxypropyl nonanoate
PubChem CID14839733
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name3-nonanoyloxypropyl nonanoate
SMILESCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-11-13-16-20(22)24-18-15-19-25-21(23)17-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyDKEVPXLUNUYNBV-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
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-nonanoyloxypropyl nonanoate?
The IUPAC name of 3-nonanoyloxypropyl nonanoate (CID 14839733) is 3-nonanoyloxypropyl nonanoate.
What is the SMILES notation for 3-nonanoyloxypropyl nonanoate?
The canonical SMILES for 3-nonanoyloxypropyl nonanoate is CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC.
What is the InChIKey of 3-nonanoyloxypropyl nonanoate?
The InChIKey is DKEVPXLUNUYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-9-11-13-16-20(22)24-18-15-19-25-21(23)17-14-12-10-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of 3-nonanoyloxypropyl nonanoate?
3-nonanoyloxypropyl nonanoate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonanoyloxypropyl nonanoate is sourced from PubChem (CID 14839733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).