ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate

C10H12O4 — CID 155904274

IUPACethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
SMILESCCOC(=O)/C(O)=C1\C[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-4-5-3-6(5)8(7)11/h5-6,12H,2-4H2,1H3/b9-7-/t5-,6-/m0/s1
InChIKeyINJLKTWQYSFDGX-HQWLIYIGSA-N
MW196.20 g/mol
LogP0.97
Rot. Bonds2

About ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate

ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate (PubChem CID 155904274) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
PubChem CID155904274
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
SMILESCCOC(=O)/C(O)=C1\C[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-4-5-3-6(5)8(7)11/h5-6,12H,2-4H2,1H3/b9-7-/t5-,6-/m0/s1
InChIKeyINJLKTWQYSFDGX-HQWLIYIGSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.97
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-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
CID 66766655
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
CID 58521587
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 69246872
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 66665430
ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate
CID 90261723
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate
CID 67029643
ethyl 3-(3-chloro-2-bicyclo[3.1.0]hex-2-enyl)prop-2-enoate
CID 72536532
CID 159370772
CID 159370772
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate?
The IUPAC name of ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate (CID 155904274) is ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate is CCOC(=O)/C(O)=C1\C[C@@H]2C[C@@H]2C1=O.
What is the InChIKey of ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate?
The InChIKey is INJLKTWQYSFDGX-HQWLIYIGSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-4-5-3-6(5)8(7)11/h5-6,12H,2-4H2,1H3/b9-7-/t5-,6-/m0/s1.
What are the key properties of ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate?
ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate has a molecular weight of 196.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate is sourced from PubChem (CID 155904274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).