5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate

C21H40O4 — CID 19807002

IUPAC5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C21H40O4/c1-5-9-14-18(7-3)20(22)24-16-12-11-13-17-25-21(23)19(8-4)15-10-6-2/h18-19H,5-17H2,1-4H3
InChIKeyAOEHSBYMVWRBMC-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.68
Rot. Bonds16

About 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate

5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate (PubChem CID 19807002) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate.

Molecular Properties

Compound Name5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate
PubChem CID19807002
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C21H40O4/c1-5-9-14-18(7-3)20(22)24-16-12-11-13-17-25-21(23)19(8-4)15-10-6-2/h18-19H,5-17H2,1-4H3
InChIKeyAOEHSBYMVWRBMC-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.68
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 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate?
The IUPAC name of 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate (CID 19807002) is 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate.
What is the SMILES notation for 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate?
The canonical SMILES for 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCCCCOC(=O)C(CC)CCCC.
What is the InChIKey of 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate?
The InChIKey is AOEHSBYMVWRBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-9-14-18(7-3)20(22)24-16-12-11-13-17-25-21(23)19(8-4)15-10-6-2/h18-19H,5-17H2,1-4H3.
What are the key properties of 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate?
5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate has a molecular weight of 356.55 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexanoyloxy)pentyl 2-ethylhexanoate is sourced from PubChem (CID 19807002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).