(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate

C11H16O3 — CID 18320090

IUPAC(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H16O3/c1-4-10(13)14-9-7-8(12)5-6-11(9,2)3/h7H,4-6H2,1-3H3
InChIKeyLWZJHMATLJSXLU-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.21
Rot. Bonds2

About (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate

(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate (PubChem CID 18320090) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate.

Molecular Properties

Compound Name(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate
PubChem CID18320090
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H16O3/c1-4-10(13)14-9-7-8(12)5-6-11(9,2)3/h7H,4-6H2,1-3H3
InChIKeyLWZJHMATLJSXLU-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate
CID 101249721
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate
CID 19828852
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493
3,4-diethyl-4-hydroxycyclohex-2-en-1-one
CID 134895720
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
[bis(2,5-dioxopyrrolidin-1-yl)-propanoyloxy-λ4-selanyl] propanoate
CID 122360676
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate?
The IUPAC name of (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate (CID 18320090) is (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate.
What is the SMILES notation for (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate?
The canonical SMILES for (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate is CCC(=O)OC1=CC(=O)CCC1(C)C.
What is the InChIKey of (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate?
The InChIKey is LWZJHMATLJSXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-10(13)14-9-7-8(12)5-6-11(9,2)3/h7H,4-6H2,1-3H3.
What are the key properties of (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate?
(6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate has a molecular weight of 196.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-3-oxocyclohexen-1-yl) propanoate is sourced from PubChem (CID 18320090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).