2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate

C13H20O4 — CID 59266748

IUPAC2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H20O4/c1-10(2)6-5-7-11(3)8-9-17-13(15)12(14)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyLSDYZJFIKQWXSH-DHZHZOJOSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds5

About 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate

2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate (PubChem CID 59266748) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate
PubChem CID59266748
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H20O4/c1-10(2)6-5-7-11(3)8-9-17-13(15)12(14)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyLSDYZJFIKQWXSH-DHZHZOJOSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate (CID 59266748) is 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate is COC(=O)C(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate?
The InChIKey is LSDYZJFIKQWXSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)6-5-7-11(3)8-9-17-13(15)12(14)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate?
2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-methyl oxalate is sourced from PubChem (CID 59266748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).