dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate

C10H12O5 — CID 42605208

IUPACdimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC(=O)C1
InChIInChI=1S/C10H12O5/c1-14-8(12)10(9(13)15-2)5-3-4-7(11)6-10/h3-4H,5-6H2,1-2H3
InChIKeyNXMCPHMTVWTIGF-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.24
Rot. Bonds2

About dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate

dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate (PubChem CID 42605208) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
PubChem CID42605208
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namedimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC(=O)C1
InChIInChI=1S/C10H12O5/c1-14-8(12)10(9(13)15-2)5-3-4-7(11)6-10/h3-4H,5-6H2,1-2H3
InChIKeyNXMCPHMTVWTIGF-UHFFFAOYSA-N
XLogP0.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
dimethyl 2-[(E)-3-oxobut-1-enyl]cyclopropane-1,1-dicarboxylate
CID 20327021
6,6-Dimethyl-2-carbomethoxycyclohex-4-enone
CID 129845251
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
CID 11323184
methyl (E)-2-methyl-2-propanoylhex-4-enoate
CID 13355104
(1,3-Dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate
CID 14015468

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate (CID 42605208) is dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=CC(=O)C1.
What is the InChIKey of dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is NXMCPHMTVWTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-14-8(12)10(9(13)15-2)5-3-4-7(11)6-10/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate?
dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 42605208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).