(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate

C12H18O3 — CID 24975526

IUPAC(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CCCCC1=O
InChIInChI=1S/C12H18O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h6H,4-5,7-8H2,1-3H3
InChIKeyRDBALMKDEKUYQD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds2

About (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate

(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 24975526) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID24975526
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CCCCC1=O
InChIInChI=1S/C12H18O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h6H,4-5,7-8H2,1-3H3
InChIKeyRDBALMKDEKUYQD-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate (CID 24975526) is (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CCCCC1=O.
What is the InChIKey of (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is RDBALMKDEKUYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h6H,4-5,7-8H2,1-3H3.
What are the key properties of (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate?
(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24975526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).