dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate

C11H14O4 — CID 12842808

IUPACdimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCC(C)=C1C(=O)OC
InChIInChI=1S/C11H14O4/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3/h6H,4-5H2,1-3H3
InChIKeyVDVZYFOCXHGXBL-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds2

About dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate

dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate (PubChem CID 12842808) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
PubChem CID12842808
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCC(C)=C1C(=O)OC
InChIInChI=1S/C11H14O4/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3/h6H,4-5H2,1-3H3
InChIKeyVDVZYFOCXHGXBL-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate (CID 12842808) is dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate is COC(=O)C1=CCCC(C)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate?
The InChIKey is VDVZYFOCXHGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate?
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate is sourced from PubChem (CID 12842808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).