tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate

C17H26O4 — CID 101417123

IUPACtert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C\C(=O)C(C)(C)C)CCCC1=O
InChIInChI=1S/C17H26O4/c1-15(2,3)12(18)9-11-17(10-7-8-13(17)19)14(20)21-16(4,5)6/h9,11H,7-8,10H2,1-6H3/b11-9-/t17-/m0/s1
InChIKeyUOUYGTRYQWRYTN-CCCPALQASA-N
MW294.39 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 101417123) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID101417123
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(/C=C\C(=O)C(C)(C)C)CCCC1=O
InChIInChI=1S/C17H26O4/c1-15(2,3)12(18)9-11-17(10-7-8-13(17)19)14(20)21-16(4,5)6/h9,11H,7-8,10H2,1-6H3/b11-9-/t17-/m0/s1
InChIKeyUOUYGTRYQWRYTN-CCCPALQASA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.24
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-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 15852445
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-oxocyclopentane-1-carboxylate
CID 134830844
tert-butyl (1S)-1-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 134840496
Ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029172
tert-Butyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5870336
(2-Methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate
CID 169221820
Tert-butyl 1-methyl-2-oxo-5-(5-oxohex-3-enyl)cyclopentane-1-carboxylate
CID 368738
dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate
CID 10470407
tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11010448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate (CID 101417123) is tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(/C=C\C(=O)C(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is UOUYGTRYQWRYTN-CCCPALQASA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2,3)12(18)9-11-17(10-7-8-13(17)19)14(20)21-16(4,5)6/h9,11H,7-8,10H2,1-6H3/b11-9-/t17-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101417123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).