methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate

C9H12O3 — CID 10964908

IUPACmethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C(C)=O)C(=O)OC
InChIInChI=1S/C9H12O3/c1-4-7-5-9(7,6(2)10)8(11)12-3/h4,7H,1,5H2,2-3H3
InChIKeyBWOOCDCUQZRSIG-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.94
Rot. Bonds3

About methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate

methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate (PubChem CID 10964908) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
PubChem CID10964908
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C(C)=O)C(=O)OC
InChIInChI=1S/C9H12O3/c1-4-7-5-9(7,6(2)10)8(11)12-3/h4,7H,1,5H2,2-3H3
InChIKeyBWOOCDCUQZRSIG-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate (CID 10964908) is methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate is C=CC1CC1(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is BWOOCDCUQZRSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7-5-9(7,6(2)10)8(11)12-3/h4,7H,1,5H2,2-3H3.
What are the key properties of methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate?
methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 10964908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).