dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate

C9H12O4 — CID 10464992

IUPACdimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-6-5-9(6,7(10)12-2)8(11)13-3/h4,6H,1,5H2,2-3H3
InChIKeyBTHUKAQVHWDTAH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.52
Rot. Bonds3

About dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate

dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 10464992) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID10464992
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-6-5-9(6,7(10)12-2)8(11)13-3/h4,6H,1,5H2,2-3H3
InChIKeyBTHUKAQVHWDTAH-UHFFFAOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate (CID 10464992) is dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is BTHUKAQVHWDTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-6-5-9(6,7(10)12-2)8(11)13-3/h4,6H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10464992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).