methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate

C11H16O3 — CID 21401782

IUPACmethyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=C(C)CCCC1=O
InChIInChI=1S/C11H16O3/c1-8-4-3-5-10(12)9(8)6-7-11(13)14-2/h3-7H2,1-2H3
InChIKeyCGEANLRTYZUEJL-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds3

About methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate

methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate (PubChem CID 21401782) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate
PubChem CID21401782
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=C(C)CCCC1=O
InChIInChI=1S/C11H16O3/c1-8-4-3-5-10(12)9(8)6-7-11(13)14-2/h3-7H2,1-2H3
InChIKeyCGEANLRTYZUEJL-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate (CID 21401782) is methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate is COC(=O)CCC1=C(C)CCCC1=O.
What is the InChIKey of methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate?
The InChIKey is CGEANLRTYZUEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-4-3-5-10(12)9(8)6-7-11(13)14-2/h3-7H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate?
methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 21401782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).