2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate

C15H14O4 — CID 166696592

IUPAC2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate
SMILESC=C/C=C\C=C(/C)OC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H14O4/c1-3-4-6-9-12(2)18-14(16)15(17)19-13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+
InChIKeyHYFDIDPGJDMJCL-YWYLEKLXSA-N
MW258.27 g/mol
LogP2.78
Rot. Bonds4

About 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate

2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate (PubChem CID 166696592) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate.

Molecular Properties

Compound Name2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate
PubChem CID166696592
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate
SMILESC=C/C=C\C=C(/C)OC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H14O4/c1-3-4-6-9-12(2)18-14(16)15(17)19-13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+
InChIKeyHYFDIDPGJDMJCL-YWYLEKLXSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate?
The IUPAC name of 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate (CID 166696592) is 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate.
What is the SMILES notation for 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate?
The canonical SMILES for 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate is C=C/C=C\C=C(/C)OC(=O)C(=O)Oc1ccccc1.
What is the InChIKey of 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate?
The InChIKey is HYFDIDPGJDMJCL-YWYLEKLXSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-4-6-9-12(2)18-14(16)15(17)19-13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+.
What are the key properties of 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate?
2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate has a molecular weight of 258.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2E,4Z)-hepta-2,4,6-trien-2-yl] 1-O-phenyl oxalate is sourced from PubChem (CID 166696592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).