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

C19H22O3 — CID 70694616

IUPACbenzyl 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)OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-3-5-10-17-16(11-12-18(17)20)13-19(21)22-14-15-8-6-4-7-9-15/h3-9,11-12,16-17H,2,10,13-14H2,1H3/b5-3-/t16-,17+/m0/s1
InChIKeyHBTUDQFNRGVVFA-BALLFRDNSA-N
MW298.38 g/mol
LogP3.85
Rot. Bonds7

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

benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70694616) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70694616
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namebenzyl 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)OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-3-5-10-17-16(11-12-18(17)20)13-19(21)22-14-15-8-6-4-7-9-15/h3-9,11-12,16-17H,2,10,13-14H2,1H3/b5-3-/t16-,17+/m0/s1
InChIKeyHBTUDQFNRGVVFA-BALLFRDNSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70694616) is benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for benzyl 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)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is HBTUDQFNRGVVFA-BALLFRDNSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-5-10-17-16(11-12-18(17)20)13-19(21)22-14-15-8-6-4-7-9-15/h3-9,11-12,16-17H,2,10,13-14H2,1H3/b5-3-/t16-,17+/m0/s1.
What are the key properties of benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 298.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70694616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).