(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate

C12H18O3 — CID 18320132

IUPAC(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CC(=O)C=CC1(C)C
InChIInChI=1S/C12H18O3/c1-4-5-11(14)15-10-8-9(13)6-7-12(10,2)3/h6-7,10H,4-5,8H2,1-3H3
InChIKeyJQROCIWBTDIFQV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate

(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate (PubChem CID 18320132) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
PubChem CID18320132
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CC(=O)C=CC1(C)C
InChIInChI=1S/C12H18O3/c1-4-5-11(14)15-10-8-9(13)6-7-12(10,2)3/h6-7,10H,4-5,8H2,1-3H3
InChIKeyJQROCIWBTDIFQV-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate?
The IUPAC name of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate (CID 18320132) is (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate.
What is the SMILES notation for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate?
The canonical SMILES for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate is CCCC(=O)OC1CC(=O)C=CC1(C)C.
What is the InChIKey of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate?
The InChIKey is JQROCIWBTDIFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-11(14)15-10-8-9(13)6-7-12(10,2)3/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate?
(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) butanoate is sourced from PubChem (CID 18320132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).