tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C16H23ClO3 — CID 70684116

IUPACtert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClO3/c1-5-6-7-8-12-11(9-13(17)15(12)19)10-14(18)20-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3/b7-6-/t11-,12+/m0/s1
InChIKeyHRLUXECSUOOHAK-QHDQMSKJSA-N
MW298.81 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70684116) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70684116
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Nametert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClO3/c1-5-6-7-8-12-11(9-13(17)15(12)19)10-14(18)20-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3/b7-6-/t11-,12+/m0/s1
InChIKeyHRLUXECSUOOHAK-QHDQMSKJSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70684116) is tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is HRLUXECSUOOHAK-QHDQMSKJSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-5-6-7-8-12-11(9-13(17)15(12)19)10-14(18)20-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3/b7-6-/t11-,12+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 298.81 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70684116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).