dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

C9H12O4 — CID 11816262

IUPACdimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C1(C)C
InChIInChI=1S/C9H12O4/c1-9(2)5(7(10)12-3)6(9)8(11)13-4/h1-4H3
InChIKeySQRVFCYANIECMI-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11816262) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11816262
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C1(C)C
InChIInChI=1S/C9H12O4/c1-9(2)5(7(10)12-3)6(9)8(11)13-4/h1-4H3
InChIKeySQRVFCYANIECMI-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11816262) is dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C1(C)C.
What is the InChIKey of dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is SQRVFCYANIECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)5(7(10)12-3)6(9)8(11)13-4/h1-4H3.
What are the key properties of dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11816262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).