ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate

C17H24O6 — CID 98160624

IUPACethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
SMILESCCCCCCCC[C@@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)OCC)C1=O
InChIInChI=1S/C17H24O6/c1-3-5-6-7-8-9-10-11-13(18)12(15(20)14(11)19)16(21)17(22)23-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySUMZOGZJAVDREJ-RYUDHWBXSA-N
MW324.37 g/mol
LogP1.82
Rot. Bonds10

About ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate

ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate (PubChem CID 98160624) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
PubChem CID98160624
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nameethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
SMILESCCCCCCCC[C@@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)OCC)C1=O
InChIInChI=1S/C17H24O6/c1-3-5-6-7-8-9-10-11-13(18)12(15(20)14(11)19)16(21)17(22)23-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySUMZOGZJAVDREJ-RYUDHWBXSA-N
XLogP1.82
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate (CID 98160624) is ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate is CCCCCCCC[C@@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The InChIKey is SUMZOGZJAVDREJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24O6/c1-3-5-6-7-8-9-10-11-13(18)12(15(20)14(11)19)16(21)17(22)23-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate has a molecular weight of 324.37 g/mol, XLogP of 1.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate is sourced from PubChem (CID 98160624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).