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

C11H16O3 — CID 18320189

IUPAC(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-4-10(13)14-9-7-11(2,3)6-5-8(9)12/h5-6,9H,4,7H2,1-3H3
InChIKeyYDYJNZXHCZTRFQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

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

(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate (PubChem CID 18320189) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
PubChem CID18320189
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-4-10(13)14-9-7-11(2,3)6-5-8(9)12/h5-6,9H,4,7H2,1-3H3
InChIKeyYDYJNZXHCZTRFQ-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate?
The IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate (CID 18320189) is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate.
What is the SMILES notation for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate?
The canonical SMILES for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate is CCC(=O)OC1CC(C)(C)C=CC1=O.
What is the InChIKey of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate?
The InChIKey is YDYJNZXHCZTRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-10(13)14-9-7-11(2,3)6-5-8(9)12/h5-6,9H,4,7H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate?
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) propanoate is sourced from PubChem (CID 18320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).