tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate

C17H24O4 — CID 11011794

IUPACtert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C=C(C)C
InChIInChI=1S/C17H24O4/c1-11(2)9-13-10-14(19)7-8-17(13,12(3)18)15(20)21-16(4,5)6/h7-9,13H,10H2,1-6H3/t13-,17-/m1/s1
InChIKeyCVYFYNUUUJYEDF-CXAGYDPISA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate

tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 11011794) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID11011794
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C=C(C)C
InChIInChI=1S/C17H24O4/c1-11(2)9-13-10-14(19)7-8-17(13,12(3)18)15(20)21-16(4,5)6/h7-9,13H,10H2,1-6H3/t13-,17-/m1/s1
InChIKeyCVYFYNUUUJYEDF-CXAGYDPISA-N
XLogP3.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
Tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13162591
tert-butyl (1R)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 134442511
Methyl 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 68133032
ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate
CID 25195075
(1S*,5R*)-Methyl 3-acetyl-5-((E)-3,7-dimethylocta-2,6-dien-1-yl)-4-methyl-1-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364436
(1S*,5R*)-Methyl 3-acetyl-4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364440
(1S*,5R*)-Methyl 3-acetyl-1,4-dimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364458
methyl (1S,5S)-3-acetyl-4-methyl-5-(3-methylbut-2-enyl)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 101914458
Ethyl 5-acetyl-2-methyl-6-(2-methyl-1-propenyl)-4-oxo-2-cyclohexene carboxylate
CID 129706254
tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 134840496
methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 134949650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 11011794) is tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate is CC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C=C(C)C.
What is the InChIKey of tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is CVYFYNUUUJYEDF-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)9-13-10-14(19)7-8-17(13,12(3)18)15(20)21-16(4,5)6/h7-9,13H,10H2,1-6H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11011794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).