methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate

C12H18O3 — CID 102393871

IUPACmethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
SMILESCOC(=O)CCCC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O3/c1-9-5-3-7-11(13)10(9)6-4-8-12(14)15-2/h3-8H2,1-2H3
InChIKeyMYMTWZSLTVUXFD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate

methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate (PubChem CID 102393871) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
PubChem CID102393871
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
SMILESCOC(=O)CCCC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O3/c1-9-5-3-7-11(13)10(9)6-4-8-12(14)15-2/h3-8H2,1-2H3
InChIKeyMYMTWZSLTVUXFD-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393876
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
CID 25228855
methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate
CID 30449795
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one
CID 13027966
methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate
CID 73212218
dimethyl pentanedioate;hydrochloride
CID 175168861
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate (CID 102393871) is methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate is COC(=O)CCCC1=C(C)CCCC1=O.
What is the InChIKey of methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The InChIKey is MYMTWZSLTVUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-5-3-7-11(13)10(9)6-4-8-12(14)15-2/h3-8H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 102393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).