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

C17H26O3 — CID 70694615

IUPACpentyl 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)OCCCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9,12-13H2,1-2H3/b7-5-/t14-,15+/m0/s1
InChIKeyWSVHRCZPVFETHS-RUCLMCIISA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds9

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

pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70694615) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70694615
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namepentyl 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)OCCCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9,12-13H2,1-2H3/b7-5-/t14-,15+/m0/s1
InChIKeyWSVHRCZPVFETHS-RUCLMCIISA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70694615) is pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for pentyl 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)OCCCCC.
What is the InChIKey of pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is WSVHRCZPVFETHS-RUCLMCIISA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9,12-13H2,1-2H3/b7-5-/t14-,15+/m0/s1.
What are the key properties of pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70694615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).