2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate

C12H18O6 — CID 166442044

IUPAC2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
SMILESC=CCCCC(OC(=O)C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-6-7-8-9(10(13)17-5-2)18-12(15)11(14)16-3/h4,9H,1,5-8H2,2-3H3
InChIKeyYPHKEWWUGZGKBO-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

About 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate

2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate (PubChem CID 166442044) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
PubChem CID166442044
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
SMILESC=CCCCC(OC(=O)C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-6-7-8-9(10(13)17-5-2)18-12(15)11(14)16-3/h4,9H,1,5-8H2,2-3H3
InChIKeyYPHKEWWUGZGKBO-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate?
The IUPAC name of 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate (CID 166442044) is 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate.
What is the SMILES notation for 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate?
The canonical SMILES for 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate is C=CCCCC(OC(=O)C(=O)OC)C(=O)OCC.
What is the InChIKey of 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate?
The InChIKey is YPHKEWWUGZGKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-6-7-8-9(10(13)17-5-2)18-12(15)11(14)16-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate?
2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate is sourced from PubChem (CID 166442044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).