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

C12H16O3 — CID 14465387

IUPACmethyl (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)OC
InChIInChI=1S/C12H16O3/c1-7(2)9-6-5-8(3)11(13)10(9)12(14)15-4/h5,9-10H,1,6H2,2-4H3/t9-,10-/m0/s1
InChIKeyQUCXNOJQQNGQSR-UWVGGRQHSA-N
MW208.26 g/mol
LogP1.89
Rot. Bonds2

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

methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 14465387) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID14465387
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (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)OC
InChIInChI=1S/C12H16O3/c1-7(2)9-6-5-8(3)11(13)10(9)12(14)15-4/h5,9-10H,1,6H2,2-4H3/t9-,10-/m0/s1
InChIKeyQUCXNOJQQNGQSR-UWVGGRQHSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.89
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
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
(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
methyl (Z)-7-[(1S,5E)-5-[(Z)-oct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990565
methyl (Z)-7-[(1S,5E)-4-oxo-5-propylidenecyclopent-2-en-1-yl]hept-5-enoate
CID 117990567
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
CID 24209837
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (CID 14465387) is methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (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)OC.
What is the InChIKey of methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is QUCXNOJQQNGQSR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)9-6-5-8(3)11(13)10(9)12(14)15-4/h5,9-10H,1,6H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14465387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).