2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate

C16H24O4 — CID 134853545

IUPAC2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C16H24O4/c1-11(10-20-14(19)15(3,4)5)16(12(2)17)9-7-6-8-13(16)18/h1,6-10H2,2-5H3
InChIKeyRLLXZVDOQXTIOF-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds4

About 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate

2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate (PubChem CID 134853545) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate
PubChem CID134853545
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C16H24O4/c1-11(10-20-14(19)15(3,4)5)16(12(2)17)9-7-6-8-13(16)18/h1,6-10H2,2-5H3
InChIKeyRLLXZVDOQXTIOF-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate?
The IUPAC name of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate (CID 134853545) is 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)C1(C(C)=O)CCCCC1=O.
What is the InChIKey of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate?
The InChIKey is RLLXZVDOQXTIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(10-20-14(19)15(3,4)5)16(12(2)17)9-7-6-8-13(16)18/h1,6-10H2,2-5H3.
What are the key properties of 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate?
2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate has a molecular weight of 280.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134853545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).