dimethyl 1-methylcyclopropane-1,2-dicarboxylate

C8H12O4 — CID 574541

IUPACdimethyl 1-methylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)C1CC1(C)C(=O)OC
InChIInChI=1S/C8H12O4/c1-8(7(10)12-3)4-5(8)6(9)11-2/h5H,4H2,1-3H3
InChIKeyNDRULFBEMISCLM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.36
Rot. Bonds2

About dimethyl 1-methylcyclopropane-1,2-dicarboxylate

dimethyl 1-methylcyclopropane-1,2-dicarboxylate (PubChem CID 574541) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl 1-methylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methylcyclopropane-1,2-dicarboxylate
PubChem CID574541
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl 1-methylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)C1CC1(C)C(=O)OC
InChIInChI=1S/C8H12O4/c1-8(7(10)12-3)4-5(8)6(9)11-2/h5H,4H2,1-3H3
InChIKeyNDRULFBEMISCLM-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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methylcyclopropane-1,2-dicarboxylate?
The IUPAC name of dimethyl 1-methylcyclopropane-1,2-dicarboxylate (CID 574541) is dimethyl 1-methylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-methylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1-methylcyclopropane-1,2-dicarboxylate is COC(=O)C1CC1(C)C(=O)OC.
What is the InChIKey of dimethyl 1-methylcyclopropane-1,2-dicarboxylate?
The InChIKey is NDRULFBEMISCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(7(10)12-3)4-5(8)6(9)11-2/h5H,4H2,1-3H3.
What are the key properties of dimethyl 1-methylcyclopropane-1,2-dicarboxylate?
dimethyl 1-methylcyclopropane-1,2-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 1-methylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 574541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).