ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate

C14H18O3 — CID 143419762

IUPACethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
SMILESC#CC12CC(C(=O)OCC)C(=O)[C@@]1(C)C2(C)C
InChIInChI=1S/C14H18O3/c1-6-14-8-9(11(16)17-7-2)10(15)13(14,5)12(14,3)4/h1,9H,7-8H2,2-5H3/t9?,13-,14?/m0/s1
InChIKeyOMNBORFGCRBQAP-IMXVTNBVSA-N
MW234.29 g/mol
LogP1.80
Rot. Bonds2

About ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate

ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 143419762) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
PubChem CID143419762
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
SMILESC#CC12CC(C(=O)OCC)C(=O)[C@@]1(C)C2(C)C
InChIInChI=1S/C14H18O3/c1-6-14-8-9(11(16)17-7-2)10(15)13(14,5)12(14,3)4/h1,9H,7-8H2,2-5H3/t9?,13-,14?/m0/s1
InChIKeyOMNBORFGCRBQAP-IMXVTNBVSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate
CID 102163486
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide
CID 158731895
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527
ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
CID 170096989
diethyl (1R,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336364
ethyl 6-oxo-5-thiaspiro[3.4]octane-7-carboxylate
CID 118990685

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate (CID 143419762) is ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate is C#CC12CC(C(=O)OCC)C(=O)[C@@]1(C)C2(C)C.
What is the InChIKey of ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OMNBORFGCRBQAP-IMXVTNBVSA-N. The full InChI is InChI=1S/C14H18O3/c1-6-14-8-9(11(16)17-7-2)10(15)13(14,5)12(14,3)4/h1,9H,7-8H2,2-5H3/t9?,13-,14?/m0/s1.
What are the key properties of ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate?
ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 143419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).