dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate

C11H14O5 — CID 20531473

IUPACdimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(OC)(C(=O)OC)C1
InChIInChI=1S/C11H14O5/c1-14-9(12)8-5-4-6-11(7-8,16-3)10(13)15-2/h4-6H,7H2,1-3H3
InChIKeyPRMBJTVISCMRNW-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.60
Rot. Bonds3

About dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 20531473) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID20531473
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(OC)(C(=O)OC)C1
InChIInChI=1S/C11H14O5/c1-14-9(12)8-5-4-6-11(7-8,16-3)10(13)15-2/h4-6H,7H2,1-3H3
InChIKeyPRMBJTVISCMRNW-UHFFFAOYSA-N
XLogP0.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate
CID 141150739
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
CID 154225962
methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 22722569
(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
CID 87842641
dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
methyl 5-methylidenecyclohexa-1,3-diene-1-carboxylate
CID 175387361
methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 167074377
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
methyl 1-oxido-2H-azepin-1-ium-3-carboxylate
CID 150031715
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate (CID 20531473) is dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=CC=CC(OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is PRMBJTVISCMRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-9(12)8-5-4-6-11(7-8,16-3)10(13)15-2/h4-6H,7H2,1-3H3.
What are the key properties of dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 20531473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).