ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate

C15H20O5 — CID 23136249

IUPACethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(C(=O)OC)C12CC1CC(C(C)=O)(C(=O)OCC)C2
InChIInChI=1S/C15H20O5/c1-5-20-13(18)15(10(3)16)7-11-6-14(11,8-15)9(2)12(17)19-4/h11H,2,5-8H2,1,3-4H3
InChIKeyRNDNAMRKAAAEQK-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate

ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 23136249) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
PubChem CID23136249
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(C(=O)OC)C12CC1CC(C(C)=O)(C(=O)OCC)C2
InChIInChI=1S/C15H20O5/c1-5-20-13(18)15(10(3)16)7-11-6-14(11,8-15)9(2)12(17)19-4/h11H,2,5-8H2,1,3-4H3
InChIKeyRNDNAMRKAAAEQK-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate (CID 23136249) is ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate is C=C(C(=O)OC)C12CC1CC(C(C)=O)(C(=O)OCC)C2.
What is the InChIKey of ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RNDNAMRKAAAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-20-13(18)15(10(3)16)7-11-6-14(11,8-15)9(2)12(17)19-4/h11H,2,5-8H2,1,3-4H3.
What are the key properties of ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 23136249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).