[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate

C16H20O4 — CID 54054155

IUPAC[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate
SMILESCC(=O)OC1C(=O)C(C)=C(C=CC(C)=CC=O)C1(C)C
InChIInChI=1S/C16H20O4/c1-10(8-9-17)6-7-13-11(2)14(19)15(16(13,4)5)20-12(3)18/h6-9,15H,1-5H3
InChIKeyLVAZZJDLBYTXIG-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.54
Rot. Bonds4

About [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate

[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate (PubChem CID 54054155) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate.

Molecular Properties

Compound Name[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate
PubChem CID54054155
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate
SMILESCC(=O)OC1C(=O)C(C)=C(C=CC(C)=CC=O)C1(C)C
InChIInChI=1S/C16H20O4/c1-10(8-9-17)6-7-13-11(2)14(19)15(16(13,4)5)20-12(3)18/h6-9,15H,1-5H3
InChIKeyLVAZZJDLBYTXIG-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate?
The IUPAC name of [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate (CID 54054155) is [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate.
What is the SMILES notation for [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate?
The canonical SMILES for [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate is CC(=O)OC1C(=O)C(C)=C(C=CC(C)=CC=O)C1(C)C.
What is the InChIKey of [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate?
The InChIKey is LVAZZJDLBYTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(8-9-17)6-7-13-11(2)14(19)15(16(13,4)5)20-12(3)18/h6-9,15H,1-5H3.
What are the key properties of [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate?
[2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-3-(3-methyl-5-oxopenta-1,3-dienyl)-5-oxocyclopent-3-en-1-yl] acetate is sourced from PubChem (CID 54054155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).