diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C15H22O4 — CID 134979862

IUPACdiethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(C)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)8-11-7-14(11,9-15)10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyZMYIXCOITAQLQD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds5

About diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate

diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 134979862) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID134979862
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(C)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)8-11-7-14(11,9-15)10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyZMYIXCOITAQLQD-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Qmaoulsqwrxrej-uhfffaoysa-
CID 15204815
Ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 23136249
Diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 58689529
Ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 59516727
2-[3,3-Bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
CID 59516728
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
Diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
CID 101426456

Frequently Asked Questions

What is the IUPAC name of diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 134979862) is diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate is C=C(C)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2.
What is the InChIKey of diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is ZMYIXCOITAQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-18-12(16)15(13(17)19-6-2)8-11-7-14(11,9-15)10(3)4/h11H,3,5-9H2,1-2,4H3.
What are the key properties of diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 134979862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).