2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate

C14H26O4 — CID 6420766

IUPAC2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate
SMILESCCCCC(CC)COC(=O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-7-8-12(6-2)10-18-14(16)13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyUYUDTZJTRZXMSM-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds8

About 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate

2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate (PubChem CID 6420766) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate.

Molecular Properties

Compound Name2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate
PubChem CID6420766
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate
SMILESCCCCC(CC)COC(=O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-7-8-12(6-2)10-18-14(16)13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyUYUDTZJTRZXMSM-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate?
The IUPAC name of 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate (CID 6420766) is 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate.
What is the SMILES notation for 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate?
The canonical SMILES for 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate is CCCCC(CC)COC(=O)C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate?
The InChIKey is UYUDTZJTRZXMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-7-8-12(6-2)10-18-14(16)13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate?
2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethylhexyl) 1-O-(2-methylpropyl) oxalate is sourced from PubChem (CID 6420766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).