[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate

C9H12O3 — CID 130965023

IUPAC[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=CC[C@@H]1C
InChIInChI=1S/C9H12O3/c1-6-4-3-5-8(11)9(6)12-7(2)10/h3,5-6,9H,4H2,1-2H3/t6-,9-/m0/s1
InChIKeyIMAMLDKOBILWQH-RCOVLWMOSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate

[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 130965023) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID130965023
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=CC[C@@H]1C
InChIInChI=1S/C9H12O3/c1-6-4-3-5-8(11)9(6)12-7(2)10/h3,5-6,9H,4H2,1-2H3/t6-,9-/m0/s1
InChIKeyIMAMLDKOBILWQH-RCOVLWMOSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4S,9Z,12S)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 130467621
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
CID 53980891
CID 53980891
6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
(E)-ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 86644266
(1E,4S,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 155810731
(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 155814830
Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate (CID 130965023) is [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1C(=O)C=CC[C@@H]1C.
What is the InChIKey of [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is IMAMLDKOBILWQH-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-3-5-8(11)9(6)12-7(2)10/h3,5-6,9H,4H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate?
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 130965023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).