ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

C13H18O3 — CID 135017238

IUPACethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)[C@H]1C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-16-13(15)11-10(8(2)3)7-6-9(4)12(11)14/h6,10-11H,2,5,7H2,1,3-4H3/t10-,11-/m0/s1
InChIKeyNHJHQONRVIRRRD-QWRGUYRKSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds3

About ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 135017238) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID135017238
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)[C@H]1C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-16-13(15)11-10(8(2)3)7-6-9(4)12(11)14/h6,10-11H,2,5,7H2,1,3-4H3/t10-,11-/m0/s1
InChIKeyNHJHQONRVIRRRD-QWRGUYRKSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
CID 162884205
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
CID 24209837
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (CID 135017238) is ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC=C(C)C(=O)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is NHJHQONRVIRRRD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-16-13(15)11-10(8(2)3)7-6-9(4)12(11)14/h6,10-11H,2,5,7H2,1,3-4H3/t10-,11-/m0/s1.
What are the key properties of ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135017238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).