ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate

C10H14O4 — CID 71775973

IUPACethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C(O)=C1/CCCCC1=O
InChIInChI=1S/C10H14O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h12H,2-6H2,1H3/b9-7+
InChIKeyRVUDKXLXZWOYLY-VQHVLOKHSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds2

About ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate

ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate (PubChem CID 71775973) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
PubChem CID71775973
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C(O)=C1/CCCCC1=O
InChIInChI=1S/C10H14O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h12H,2-6H2,1H3/b9-7+
InChIKeyRVUDKXLXZWOYLY-VQHVLOKHSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
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

(2Z)-2-hydroxy-2-(2-oxocyclohexylidene)acetic acid
CID 91692308
ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
CID 155904274
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 177476049
ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
CID 66766655
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
ethyl 3-cyclohexylidene-2-fluoroprop-2-enoate
CID 132559189
ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
CID 58521587
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
CID 14784019
CID 159370772
CID 159370772
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 69246872
3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid
CID 70869593

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate?
The IUPAC name of ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate (CID 71775973) is ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate?
The canonical SMILES for ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate is CCOC(=O)/C(O)=C1/CCCCC1=O.
What is the InChIKey of ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate?
The InChIKey is RVUDKXLXZWOYLY-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h12H,2-6H2,1H3/b9-7+.
What are the key properties of ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate?
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate has a molecular weight of 198.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate is sourced from PubChem (CID 71775973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).