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

C18H25ClO3 — CID 70696657

IUPACcyclohexyl 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)OC1CCCCC1
InChIInChI=1S/C18H25ClO3/c1-2-3-5-10-15-13(11-16(19)18(15)21)12-17(20)22-14-8-6-4-7-9-14/h3,5,11,13-15H,2,4,6-10,12H2,1H3/b5-3-/t13-,15+/m0/s1
InChIKeyXTZPDARNRPIXME-HFBOFBSRSA-N
MW324.85 g/mol
LogP4.55
Rot. Bonds6

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

cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70696657) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70696657
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Namecyclohexyl 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)OC1CCCCC1
InChIInChI=1S/C18H25ClO3/c1-2-3-5-10-15-13(11-16(19)18(15)21)12-17(20)22-14-8-6-4-7-9-14/h3,5,11,13-15H,2,4,6-10,12H2,1H3/b5-3-/t13-,15+/m0/s1
InChIKeyXTZPDARNRPIXME-HFBOFBSRSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.55
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 cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70696657) is cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for cyclohexyl 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)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is XTZPDARNRPIXME-HFBOFBSRSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-2-3-5-10-15-13(11-16(19)18(15)21)12-17(20)22-14-8-6-4-7-9-14/h3,5,11,13-15H,2,4,6-10,12H2,1H3/b5-3-/t13-,15+/m0/s1.
What are the key properties of cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 324.85 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70696657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).