1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate

C14H26O4 — CID 6420732

IUPAC1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate
SMILESCCOC(=O)C(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C14H26O4/c1-5-11(6-2)9-10-12(7-3)18-14(16)13(15)17-8-4/h11-12H,5-10H2,1-4H3
InChIKeyIRNWJJQRBLAWJY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds8

About 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate

1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate (PubChem CID 6420732) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate
PubChem CID6420732
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate
SMILESCCOC(=O)C(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C14H26O4/c1-5-11(6-2)9-10-12(7-3)18-14(16)13(15)17-8-4/h11-12H,5-10H2,1-4H3
InChIKeyIRNWJJQRBLAWJY-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate (CID 6420732) is 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate is CCOC(=O)C(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate?
The InChIKey is IRNWJJQRBLAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-11(6-2)9-10-12(7-3)18-14(16)13(15)17-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate?
1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(6-ethyloctan-3-yl) oxalate is sourced from PubChem (CID 6420732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).