methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate

C21H26O5 — CID 171118575

IUPACmethyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC(=O)Cc1ccccc1
InChIInChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1
InChIKeyNSICQIRZIQEYAD-GPGHGMIHSA-N
MW358.43 g/mol
LogP3.27
Rot. Bonds9

About methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate

methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate (PubChem CID 171118575) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate
PubChem CID171118575
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namemethyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC(=O)Cc1ccccc1
InChIInChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1
InChIKeyNSICQIRZIQEYAD-GPGHGMIHSA-N
XLogP3.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
Propyl phenylacetate
CID 221641
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate (CID 171118575) is methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate?
The InChIKey is NSICQIRZIQEYAD-GPGHGMIHSA-N. The full InChI is InChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate?
methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate has a molecular weight of 358.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 171118575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).