dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate

C12H18O4 — CID 14190432

IUPACdimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCC(C)(C)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(2)7-5-6-8(10(13)15-3)9(12)11(14)16-4/h6,9H,5,7H2,1-4H3
InChIKeyVSDLJJUDLYWFKU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate

dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate (PubChem CID 14190432) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate
PubChem CID14190432
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCC(C)(C)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(2)7-5-6-8(10(13)15-3)9(12)11(14)16-4/h6,9H,5,7H2,1-4H3
InChIKeyVSDLJJUDLYWFKU-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate (CID 14190432) is dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate is COC(=O)C1=CCCC(C)(C)C1C(=O)OC.
What is the InChIKey of dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate?
The InChIKey is VSDLJJUDLYWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)7-5-6-8(10(13)15-3)9(12)11(14)16-4/h6,9H,5,7H2,1-4H3.
What are the key properties of dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate?
dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,6-dimethylcyclohex-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 14190432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).