tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C16H24O3 — CID 70690394

IUPACtert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3/c1-5-6-7-8-13-12(9-10-14(13)17)11-15(18)19-16(2,3)4/h6-7,9-10,12-13H,5,8,11H2,1-4H3/b7-6-/t12-,13+/m0/s1
InChIKeyAKKKSIGFLSCEIA-ASOISWSRSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70690394) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70690394
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nametert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3/c1-5-6-7-8-13-12(9-10-14(13)17)11-15(18)19-16(2,3)4/h6-7,9-10,12-13H,5,8,11H2,1-4H3/b7-6-/t12-,13+/m0/s1
InChIKeyAKKKSIGFLSCEIA-ASOISWSRSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate with MolForge

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Related Compounds

4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684116
(+/-)-4,5-Didehydrojasmonic acid
CID 25190955
methyl 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 25147584
methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 44562650
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
methyl (Z)-7-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 10980505
4,5-Didehydrojasmonate
CID 135563779
methyl 2-[3-iodo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 44562651
propan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70681997
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684113
propyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70690394) is tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is AKKKSIGFLSCEIA-ASOISWSRSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-6-7-8-13-12(9-10-14(13)17)11-15(18)19-16(2,3)4/h6-7,9-10,12-13H,5,8,11H2,1-4H3/b7-6-/t12-,13+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70690394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).