dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate

C12H16O6 — CID 15656318

IUPACdimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C=O)CCC(C=O)(C(=O)OC)CC1
InChIInChI=1S/C12H16O6/c1-17-9(15)11(7-13)3-5-12(8-14,6-4-11)10(16)18-2/h7-8H,3-6H2,1-2H3
InChIKeyADSDQMNLFDXCEF-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.28
Rot. Bonds4

About dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate

dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate (PubChem CID 15656318) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
PubChem CID15656318
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1(C=O)CCC(C=O)(C(=O)OC)CC1
InChIInChI=1S/C12H16O6/c1-17-9(15)11(7-13)3-5-12(8-14,6-4-11)10(16)18-2/h7-8H,3-6H2,1-2H3
InChIKeyADSDQMNLFDXCEF-UHFFFAOYSA-N
XLogP0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148
1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol
CID 155587386
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
CID 171505570
methyl 3-ethenylthietane-3-carboxylate
CID 122400387
methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 155894926
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate
CID 130625003
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate (CID 15656318) is dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate is COC(=O)C1(C=O)CCC(C=O)(C(=O)OC)CC1.
What is the InChIKey of dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate?
The InChIKey is ADSDQMNLFDXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-17-9(15)11(7-13)3-5-12(8-14,6-4-11)10(16)18-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate?
dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 15656318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).