diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

C16H22O6 — CID 58689529

IUPACdiethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(C(=O)OC)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C16H22O6/c1-5-21-13(18)16(14(19)22-6-2)8-11-7-15(11,9-16)10(3)12(17)20-4/h11H,3,5-9H2,1-2,4H3
InChIKeyMVRJWFHBVGYKFC-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.63
Rot. Bonds6

About diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 58689529) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID58689529
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(C(=O)OC)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C16H22O6/c1-5-21-13(18)16(14(19)22-6-2)8-11-7-15(11,9-16)10(3)12(17)20-4/h11H,3,5-9H2,1-2,4H3
InChIKeyMVRJWFHBVGYKFC-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 58689529) is diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is C=C(C(=O)OC)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2.
What is the InChIKey of diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is MVRJWFHBVGYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-21-13(18)16(14(19)22-6-2)8-11-7-15(11,9-16)10(3)12(17)20-4/h11H,3,5-9H2,1-2,4H3.
What are the key properties of diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 58689529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).