[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate

C12H18O3 — CID 102599037

IUPAC[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate
SMILESCC(=O)/C=C/[C@@H]1CCCC[C@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-9(13)7-8-11-5-3-4-6-12(11)15-10(2)14/h7-8,11-12H,3-6H2,1-2H3/b8-7+/t11-,12+/m0/s1
InChIKeyJTWQFGJAAOGZCW-ADYIUWEDSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate

[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate (PubChem CID 102599037) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate
PubChem CID102599037
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate
SMILESCC(=O)/C=C/[C@@H]1CCCC[C@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-9(13)7-8-11-5-3-4-6-12(11)15-10(2)14/h7-8,11-12H,3-6H2,1-2H3/b8-7+/t11-,12+/m0/s1
InChIKeyJTWQFGJAAOGZCW-ADYIUWEDSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1,1'-Bi(cyclohexan)]-1'-en-2-yl acetate
CID 3098037
ethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
CID 11310650
ethyl (E)-3-[(2R,3R)-3-cyclohexyloxiran-2-yl]prop-2-enoate
CID 102070629
methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
CID 135024927
(2S,3S)-2-cyclohexyl-3-ethyl-2,3-dihydropyran-6-one
CID 135038776
[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 10901046
4a,5,6,7,8,8a-Hexahydrochromen-2-one
CID 12213803
1-(4-Methylcyclohex-3-en-1-yl)but-3-enyl acetate
CID 23347550
(3-Hex-1-enylcyclohexyl) acetate
CID 57290529
[4-[(E)-but-2-enyl]cyclohexyl] acetate
CID 68154741
(4-But-2-enylcyclohexyl) acetate
CID 68154742
[(5Z)-5-ethylidene-2-methylcyclohexyl] acetate
CID 68344157

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate?
The IUPAC name of [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate (CID 102599037) is [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate.
What is the SMILES notation for [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate?
The canonical SMILES for [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate is CC(=O)/C=C/[C@@H]1CCCC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate?
The InChIKey is JTWQFGJAAOGZCW-ADYIUWEDSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(13)7-8-11-5-3-4-6-12(11)15-10(2)14/h7-8,11-12H,3-6H2,1-2H3/b8-7+/t11-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate?
[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate is sourced from PubChem (CID 102599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).