dimethyl 2-methylcyclopropane-1,1-dicarboxylate

C8H12O4 — CID 13416311

IUPACdimethyl 2-methylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C
InChIInChI=1S/C8H12O4/c1-5-4-8(5,6(9)11-2)7(10)12-3/h5H,4H2,1-3H3
InChIKeyZVMMUSUTUJIKID-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.36
Rot. Bonds2

About dimethyl 2-methylcyclopropane-1,1-dicarboxylate

dimethyl 2-methylcyclopropane-1,1-dicarboxylate (PubChem CID 13416311) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl 2-methylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methylcyclopropane-1,1-dicarboxylate
PubChem CID13416311
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl 2-methylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C
InChIInChI=1S/C8H12O4/c1-5-4-8(5,6(9)11-2)7(10)12-3/h5H,4H2,1-3H3
InChIKeyZVMMUSUTUJIKID-UHFFFAOYSA-N
XLogP0.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-methylcyclopropane-1,1-dicarboxylate (CID 13416311) is dimethyl 2-methylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-methylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-methylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1C.
What is the InChIKey of dimethyl 2-methylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZVMMUSUTUJIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-4-8(5,6(9)11-2)7(10)12-3/h5H,4H2,1-3H3.
What are the key properties of dimethyl 2-methylcyclopropane-1,1-dicarboxylate?
dimethyl 2-methylcyclopropane-1,1-dicarboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 13416311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).