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

C13H18O4 — CID 59516727

IUPACethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(C(=O)OC)C12CC(C(=O)OCC)CC1C2
InChIInChI=1S/C13H18O4/c1-4-17-12(15)9-5-10-7-13(10,6-9)8(2)11(14)16-3/h9-10H,2,4-7H2,1,3H3
InChIKeyJKCAXMLEYOFWPE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

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

ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59516727) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59516727
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(C(=O)OC)C12CC(C(=O)OCC)CC1C2
InChIInChI=1S/C13H18O4/c1-4-17-12(15)9-5-10-7-13(10,6-9)8(2)11(14)16-3/h9-10H,2,4-7H2,1,3H3
InChIKeyJKCAXMLEYOFWPE-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate (CID 59516727) is ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate is C=C(C(=O)OC)C12CC(C(=O)OCC)CC1C2.
What is the InChIKey of ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JKCAXMLEYOFWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(15)9-5-10-7-13(10,6-9)8(2)11(14)16-3/h9-10H,2,4-7H2,1,3H3.
What are the key properties of ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate?
ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59516727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).