1-O-ethyl 2-O-propyl oxalate

C7H12O4 — CID 6420312

IUPAC1-O-ethyl 2-O-propyl oxalate
SMILESCCCOC(=O)C(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-5-11-7(9)6(8)10-4-2/h3-5H2,1-2H3
InChIKeySBFKVBBOQOUNTE-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds3

About 1-O-ethyl 2-O-propyl oxalate

1-O-ethyl 2-O-propyl oxalate (PubChem CID 6420312) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-O-ethyl 2-O-propyl oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-propyl oxalate
PubChem CID6420312
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-O-ethyl 2-O-propyl oxalate
SMILESCCCOC(=O)C(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-5-11-7(9)6(8)10-4-2/h3-5H2,1-2H3
InChIKeySBFKVBBOQOUNTE-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159370772
CID 159370772
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
diethyl oxalate;ethyl acetate
CID 160900883
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-silylprop-2-enoate
CID 173152802
ethyl 2-oxo(213C)propanoate
CID 71309469
propyl 2-hydroxyiminopropanoate
CID 139796274
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-propyl oxalate?
The IUPAC name of 1-O-ethyl 2-O-propyl oxalate (CID 6420312) is 1-O-ethyl 2-O-propyl oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-propyl oxalate?
The canonical SMILES for 1-O-ethyl 2-O-propyl oxalate is CCCOC(=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-propyl oxalate?
The InChIKey is SBFKVBBOQOUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5-11-7(9)6(8)10-4-2/h3-5H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-propyl oxalate?
1-O-ethyl 2-O-propyl oxalate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 3 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-propyl oxalate is sourced from PubChem (CID 6420312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).