1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate

C17H24O5 — CID 54084683

IUPAC1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate
SMILESC=CCC(OC(=O)C(=O)OCC)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C17H24O5/c1-6-8-13(22-16(20)15(19)21-7-2)14-11(3)12(18)9-10-17(14,4)5/h6,13H,1,7-10H2,2-5H3
InChIKeyMPOWLDWYQDJCJI-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.74
Rot. Bonds5

About 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate

1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate (PubChem CID 54084683) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate
PubChem CID54084683
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate
SMILESC=CCC(OC(=O)C(=O)OCC)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C17H24O5/c1-6-8-13(22-16(20)15(19)21-7-2)14-11(3)12(18)9-10-17(14,4)5/h6,13H,1,7-10H2,2-5H3
InChIKeyMPOWLDWYQDJCJI-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate (CID 54084683) is 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate is C=CCC(OC(=O)C(=O)OCC)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate?
The InChIKey is MPOWLDWYQDJCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-6-8-13(22-16(20)15(19)21-7-2)14-11(3)12(18)9-10-17(14,4)5/h6,13H,1,7-10H2,2-5H3.
What are the key properties of 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate?
1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate has a molecular weight of 308.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate is sourced from PubChem (CID 54084683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).