ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate

C16H24O3 — CID 66691385

IUPACethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)C(=O)C1(CC)C=C(CC)C=C(CC)C1
InChIInChI=1S/C16H24O3/c1-5-12-9-13(6-2)11-16(7-3,10-12)14(17)15(18)19-8-4/h9-10H,5-8,11H2,1-4H3
InChIKeyUUHWDZYMYPUFDX-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate

ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 66691385) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID66691385
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)C(=O)C1(CC)C=C(CC)C=C(CC)C1
InChIInChI=1S/C16H24O3/c1-5-12-9-13(6-2)11-16(7-3,10-12)14(17)15(18)19-8-4/h9-10H,5-8,11H2,1-4H3
InChIKeyUUHWDZYMYPUFDX-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate (CID 66691385) is ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate is CCOC(=O)C(=O)C1(CC)C=C(CC)C=C(CC)C1.
What is the InChIKey of ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is UUHWDZYMYPUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-12-9-13(6-2)11-16(7-3,10-12)14(17)15(18)19-8-4/h9-10H,5-8,11H2,1-4H3.
What are the key properties of ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate?
ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 264.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(1,3,5-triethylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 66691385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).