dimethyl 2-acetylcyclopropane-1,1-dicarboxylate

C9H12O5 — CID 14007022

IUPACdimethyl 2-acetylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(C)=O
InChIInChI=1S/C9H12O5/c1-5(10)6-4-9(6,7(11)13-2)8(12)14-3/h6H,4H2,1-3H3
InChIKeyZFWVEIMXMHLTIU-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.07
Rot. Bonds3

About dimethyl 2-acetylcyclopropane-1,1-dicarboxylate

dimethyl 2-acetylcyclopropane-1,1-dicarboxylate (PubChem CID 14007022) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl 2-acetylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-acetylcyclopropane-1,1-dicarboxylate
PubChem CID14007022
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl 2-acetylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(C)=O
InChIInChI=1S/C9H12O5/c1-5(10)6-4-9(6,7(11)13-2)8(12)14-3/h6H,4H2,1-3H3
InChIKeyZFWVEIMXMHLTIU-UHFFFAOYSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-acetylcyclopropane-1,1-dicarboxylate (CID 14007022) is dimethyl 2-acetylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-acetylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-acetylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1C(C)=O.
What is the InChIKey of dimethyl 2-acetylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZFWVEIMXMHLTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(10)6-4-9(6,7(11)13-2)8(12)14-3/h6H,4H2,1-3H3.
What are the key properties of dimethyl 2-acetylcyclopropane-1,1-dicarboxylate?
dimethyl 2-acetylcyclopropane-1,1-dicarboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 14007022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).