ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate

C13H18O4 — CID 66766655

IUPACethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
SMILESCCOC(=O)/C(O)=C1\CC2CC(C1=O)C2(C)C
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)8-5-7-6-9(10(8)14)13(7,2)3/h7,9,15H,4-6H2,1-3H3/b11-8-
InChIKeyJPIZBEAZNGQXJM-FLIBITNWSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds2

About ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate

ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate (PubChem CID 66766655) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
PubChem CID66766655
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
SMILESCCOC(=O)/C(O)=C1\CC2CC(C1=O)C2(C)C
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)8-5-7-6-9(10(8)14)13(7,2)3/h7,9,15H,4-6H2,1-3H3/b11-8-
InChIKeyJPIZBEAZNGQXJM-FLIBITNWSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
CID 155904274
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 69246872
ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
CID 58521587
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
CID 162109762
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757
ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate
CID 90261723
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethyl (Z)-3-amino-2-[(3R)-2,5-dioxopyrrolidin-3-yl]but-2-enoate
CID 98501114
ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 13420655

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate?
The IUPAC name of ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate (CID 66766655) is ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate?
The canonical SMILES for ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate is CCOC(=O)/C(O)=C1\CC2CC(C1=O)C2(C)C.
What is the InChIKey of ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate?
The InChIKey is JPIZBEAZNGQXJM-FLIBITNWSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(16)11(15)8-5-7-6-9(10(8)14)13(7,2)3/h7,9,15H,4-6H2,1-3H3/b11-8-.
What are the key properties of ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate?
ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate has a molecular weight of 238.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate is sourced from PubChem (CID 66766655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).