(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate

C11H16O3 — CID 12049553

IUPAC(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C11H16O3/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9/h7H,4-6H2,1-3H3
InChIKeyCALGUVSKSDBEDW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.21
Rot. Bonds1

About (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate

(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate (PubChem CID 12049553) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
PubChem CID12049553
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C11H16O3/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9/h7H,4-6H2,1-3H3
InChIKeyCALGUVSKSDBEDW-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetoxy-2-cyclohexen-1-one
CID 2755443
Cyclopropanecarboxylic acid 3-oxo-cyclohex-1-enyl ester
CID 10329923
Propionic acid 3-oxo-cyclohex-1-enyl ester
CID 12049552
(5,5-Dimethyl-3-oxocyclohexen-1-yl) cyclopropanecarboxylate
CID 44312793
3-Isobutoxycyclohex-2-en-1-one
CID 89991
Isobutyric acid 3-oxo-cyclohex-1-enyl ester
CID 15192810
3-Butoxycyclohex-2-en-1-one
CID 85454
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl acetate
CID 10899288
3-(1',2'-Epoxypropyloxy)-5,5-dimethyl-cyclohex-2-en-1-one
CID 12454356
Cyclohex-1-en-1-yl 2,2-dimethylpropanoate
CID 15416685
(2-Methyl-3-oxocyclohexen-1-yl) acetate
CID 13268759
3-(3-Methylbut-3-enoxy)cyclohex-2-en-1-one
CID 101880105

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate (CID 12049553) is (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is CALGUVSKSDBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9/h7H,4-6H2,1-3H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 196.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 12049553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).