ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate

C17H28O4 — CID 71178492

IUPACethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
SMILESCCCCCC/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-13-14(11-17(20)21-4-2)16(19)12-15(13)18/h9-10,13-15,18H,3-8,11-12H2,1-2H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyFTUNRFBPKREVAS-BETSRAJUSA-N
MW296.41 g/mol
LogP3.03
Rot. Bonds9

About ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate

ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate (PubChem CID 71178492) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
PubChem CID71178492
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
SMILESCCCCCC/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-13-14(11-17(20)21-4-2)16(19)12-15(13)18/h9-10,13-15,18H,3-8,11-12H2,1-2H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyFTUNRFBPKREVAS-BETSRAJUSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
CID 24884648
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate (CID 71178492) is ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate is CCCCCC/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate?
The InChIKey is FTUNRFBPKREVAS-BETSRAJUSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-13-14(11-17(20)21-4-2)16(19)12-15(13)18/h9-10,13-15,18H,3-8,11-12H2,1-2H3/b10-9+/t13-,14-,15-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate?
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate has a molecular weight of 296.41 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 71178492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).