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

C13H20O4 — CID 102393876

IUPACmethoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
SMILESCOCOC(=O)CCCC1=C(C)CCCC1=O
InChIInChI=1S/C13H20O4/c1-10-5-3-7-12(14)11(10)6-4-8-13(15)17-9-16-2/h3-9H2,1-2H3
InChIKeyGLVYYABFUGLBHI-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds6

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

methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate (PubChem CID 102393876) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
PubChem CID102393876
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
SMILESCOCOC(=O)CCCC1=C(C)CCCC1=O
InChIInChI=1S/C13H20O4/c1-10-5-3-7-12(14)11(10)6-4-8-13(15)17-9-16-2/h3-9H2,1-2H3
InChIKeyGLVYYABFUGLBHI-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
2-(3-cyclohexylpropyl)-3-methylcyclohex-2-en-1-one
CID 71400842
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-but-3-ynyl-3-methylcyclohex-2-en-1-one
CID 12853071
ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
CID 102244365
ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
CID 100941295
methane;methoxymethyl butanoate
CID 159855538

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate (CID 102393876) is methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate is COCOC(=O)CCCC1=C(C)CCCC1=O.
What is the InChIKey of methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
The InChIKey is GLVYYABFUGLBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10-5-3-7-12(14)11(10)6-4-8-13(15)17-9-16-2/h3-9H2,1-2H3.
What are the key properties of methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate?
methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 102393876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).