ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C10H14O4 — CID 14196489

IUPACethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1C(C)(C)OC2=O
InChIInChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3
InChIKeyXVIFTIQOLKZNCR-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds2

About ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 14196489) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID14196489
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1C(C)(C)OC2=O
InChIInChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3
InChIKeyXVIFTIQOLKZNCR-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10654701
ethyl (1R,5S)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10678725
Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
Ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 10678726
2-Ethoxycarbonyl-2-ethoxycarbonylmethyl-4-methyl-4-pentanolide
CID 12008546
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 57407593
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
dimethyl (3S)-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1,1-dicarboxylate
CID 102316435
4,4-Dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 129742290
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 14196489) is ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1C(C)(C)OC2=O.
What is the InChIKey of ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XVIFTIQOLKZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 14196489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).