tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate

C16H24O5 — CID 134830844

IUPACtert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C16H24O5/c1-15(2,3)21-14(19)16(11-7-8-12(16)17)10-6-5-9-13(18)20-4/h5-6H,7-11H2,1-4H3/b6-5+/t16-/m1/s1
InChIKeyQTOIBEIGZQCKLA-SQRWCISFSA-N
MW296.36 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134830844) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134830844
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C16H24O5/c1-15(2,3)21-14(19)16(11-7-8-12(16)17)10-6-5-9-13(18)20-4/h5-6H,7-11H2,1-4H3/b6-5+/t16-/m1/s1
InChIKeyQTOIBEIGZQCKLA-SQRWCISFSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 5470122
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
Ethyl 1-(4-chloro-2-butenyl)-2-oxocyclopentanecarboxylate
CID 5470126
Ethyl 1-(3-chloro-2-butenyl)-2-oxocyclopentanecarboxylate
CID 5848037
methyl 1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 11064911
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
CID 11196756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 134830844) is tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate is COC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is QTOIBEIGZQCKLA-SQRWCISFSA-N. The full InChI is InChI=1S/C16H24O5/c1-15(2,3)21-14(19)16(11-7-8-12(16)17)10-6-5-9-13(18)20-4/h5-6H,7-11H2,1-4H3/b6-5+/t16-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134830844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).