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

C20H24O3 — CID 70692568

IUPAC1-phenylethyl 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)c1ccccc1
InChIInChI=1S/C20H24O3/c1-3-4-6-11-18-17(12-13-19(18)21)14-20(22)23-15(2)16-9-7-5-8-10-16/h4-10,12-13,15,17-18H,3,11,14H2,1-2H3/b6-4-/t15?,17-,18+/m0/s1
InChIKeyYTILSVHDQUGJQX-QOEHIEITSA-N
MW312.41 g/mol
LogP4.41
Rot. Bonds7

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

1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70692568) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70692568
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name1-phenylethyl 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)c1ccccc1
InChIInChI=1S/C20H24O3/c1-3-4-6-11-18-17(12-13-19(18)21)14-20(22)23-15(2)16-9-7-5-8-10-16/h4-10,12-13,15,17-18H,3,11,14H2,1-2H3/b6-4-/t15?,17-,18+/m0/s1
InChIKeyYTILSVHDQUGJQX-QOEHIEITSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.41
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 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70692568) is 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for 1-phenylethyl 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)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is YTILSVHDQUGJQX-QOEHIEITSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-4-6-11-18-17(12-13-19(18)21)14-20(22)23-15(2)16-9-7-5-8-10-16/h4-10,12-13,15,17-18H,3,11,14H2,1-2H3/b6-4-/t15?,17-,18+/m0/s1.
What are the key properties of 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 312.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70692568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).