[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate

C14H20O3 — CID 162854298

IUPAC[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C14H20O3/c1-5-6-12(15)17-14-11(9(2)3)8-7-10(4)13(14)16/h5-7,9,11,14H,8H2,1-4H3/b6-5+/t11-,14-/m1/s1
InChIKeyQZSAECVXXTUOMH-VYBLIETJSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds3

About [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate

[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate (PubChem CID 162854298) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
PubChem CID162854298
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C14H20O3/c1-5-6-12(15)17-14-11(9(2)3)8-7-10(4)13(14)16/h5-7,9,11,14H,8H2,1-4H3/b6-5+/t11-,14-/m1/s1
InChIKeyQZSAECVXXTUOMH-VYBLIETJSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Kcg 1
CID 126411
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
CID 162914739
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 162914740
[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802848
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802849
1-(2,6,6-Trimethyl-4-oxocyclohex-2-enyl)buten-3-yl acetate
CID 6365974
(2R,6S)-6-methyl-2-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 15038122
(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
CID 10262102
5-(5-Isopropenyl-2-methyl-1-oxo-2-cyclohexen-6-yl)-2-methyl-2-pentenoic acid ethylester
CID 73799183
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
CID 121001197

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The IUPAC name of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate (CID 162854298) is [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate.
What is the SMILES notation for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The canonical SMILES for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The InChIKey is QZSAECVXXTUOMH-VYBLIETJSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-12(15)17-14-11(9(2)3)8-7-10(4)13(14)16/h5-7,9,11,14H,8H2,1-4H3/b6-5+/t11-,14-/m1/s1.
What are the key properties of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate?
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate is sourced from PubChem (CID 162854298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).