(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate

C13H20O3 — CID 172538683

IUPAC(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1C(C)=CCC(C)C1C
InChIInChI=1S/C13H20O3/c1-8-5-6-9(2)13(11(8)4)16-12(15)7-10(3)14/h6,8,11,13H,5,7H2,1-4H3
InChIKeyIYIZFSPUCNRVRC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate

(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate (PubChem CID 172538683) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate
PubChem CID172538683
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1C(C)=CCC(C)C1C
InChIInChI=1S/C13H20O3/c1-8-5-6-9(2)13(11(8)4)16-12(15)7-10(3)14/h6,8,11,13H,5,7H2,1-4H3
InChIKeyIYIZFSPUCNRVRC-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate?
The IUPAC name of (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate (CID 172538683) is (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate.
What is the SMILES notation for (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate?
The canonical SMILES for (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate is CC(=O)CC(=O)OC1C(C)=CCC(C)C1C.
What is the InChIKey of (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate?
The InChIKey is IYIZFSPUCNRVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-5-6-9(2)13(11(8)4)16-12(15)7-10(3)14/h6,8,11,13H,5,7H2,1-4H3.
What are the key properties of (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate?
(2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5,6-trimethylcyclohex-2-en-1-yl) 3-oxobutanoate is sourced from PubChem (CID 172538683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).