methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate

C12H14O4 — CID 135080197

IUPACmethyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
SMILESCOC(=O)C1Cc2c(C)oc(=O)c(C)c2C1
InChIInChI=1S/C12H14O4/c1-6-9-4-8(12(14)15-3)5-10(9)7(2)16-11(6)13/h8H,4-5H2,1-3H3
InChIKeyDWHFMROFRBQEKK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.14
Rot. Bonds1

About methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate

methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate (PubChem CID 135080197) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
PubChem CID135080197
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
SMILESCOC(=O)C1Cc2c(C)oc(=O)c(C)c2C1
InChIInChI=1S/C12H14O4/c1-6-9-4-8(12(14)15-3)5-10(9)7(2)16-11(6)13/h8H,4-5H2,1-3H3
InChIKeyDWHFMROFRBQEKK-UHFFFAOYSA-N
XLogP1.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11851445
Dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218246
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
7,14-Dioxatricyclo[7.5.0.02,6]tetradeca-1(9),2(6)-diene-8,13-dione
CID 134921795
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
Ethyl 2-ethoxy-4-ethyl-5-methylcyclopenta-1,3-diene-1-carboxylate
CID 15749218
3,4,5,6,7-pentamethyl-5H-cyclopenta[c]pyran-1-one
CID 68198302
ethyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)cyclopentane-1-carboxylate
CID 70850765
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824
Diethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059826
4-Methyl-3-pentan-2-yl-5-propan-2-ylidenefuran-2-one
CID 142081198

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate (CID 135080197) is methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate is COC(=O)C1Cc2c(C)oc(=O)c(C)c2C1.
What is the InChIKey of methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate?
The InChIKey is DWHFMROFRBQEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-9-4-8(12(14)15-3)5-10(9)7(2)16-11(6)13/h8H,4-5H2,1-3H3.
What are the key properties of methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate?
methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate is sourced from PubChem (CID 135080197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).