tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate

C19H28O4 — CID 134840496

IUPACtert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C/C(=O)C2CCCCC2)CCCC1=O
InChIInChI=1S/C19H28O4/c1-18(2,3)23-17(22)19(12-7-10-16(19)21)13-11-15(20)14-8-5-4-6-9-14/h11,13-14H,4-10,12H2,1-3H3/b13-11+/t19-/m0/s1
InChIKeyHUGCJQAIDNXTBJ-BPOBUFBUSA-N
MW320.43 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134840496) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134840496
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C/C(=O)C2CCCCC2)CCCC1=O
InChIInChI=1S/C19H28O4/c1-18(2,3)23-17(22)19(12-7-10-16(19)21)13-11-15(20)14-8-5-4-6-9-14/h11,13-14H,4-10,12H2,1-3H3/b13-11+/t19-/m0/s1
InChIKeyHUGCJQAIDNXTBJ-BPOBUFBUSA-N
XLogP3.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 15852445
tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417123
tert-butyl (1S)-2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285310
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285311
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 134830843
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134830844
Methyl(2E,10E)-trans-bicyclo[12.3.0]heptadeca-7-ylidene-10-methyl-2,10-diene-4,17-dione-1-carboxylate
CID 139054686
tert-Butyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5870336
Ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate
CID 70169863
Ditert-butyl 2-[5-(2,5-dioxocyclopent-3-en-1-yl)pentyl]propanedioate
CID 141904791
Tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 162117847
Tert-butyl 1-methyl-2-oxo-5-(5-oxohex-3-enyl)cyclopentane-1-carboxylate
CID 368738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate (CID 134840496) is tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(/C=C/C(=O)C2CCCCC2)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is HUGCJQAIDNXTBJ-BPOBUFBUSA-N. The full InChI is InChI=1S/C19H28O4/c1-18(2,3)23-17(22)19(12-7-10-16(19)21)13-11-15(20)14-8-5-4-6-9-14/h11,13-14H,4-10,12H2,1-3H3/b13-11+/t19-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134840496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).