ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate

C25H44O4 — CID 54460201

IUPACethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
SMILESCCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C25H44O4/c1-6-17-25(4,5)18-11-10-12-20-15-16-23(27)21(20)13-8-9-14-22(26)19(3)24(28)29-7-2/h19-21H,6-18H2,1-5H3/t19?,20-,21+/m0/s1
InChIKeyXBCHGKAYZGLYQO-GJGLBJJNSA-N
MW408.62 g/mol
LogP6.30
Rot. Bonds15

About ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate

ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate (PubChem CID 54460201) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
PubChem CID54460201
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Nameethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
SMILESCCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C25H44O4/c1-6-17-25(4,5)18-11-10-12-20-15-16-23(27)21(20)13-8-9-14-22(26)19(3)24(28)29-7-2/h19-21H,6-18H2,1-5H3/t19?,20-,21+/m0/s1
InChIKeyXBCHGKAYZGLYQO-GJGLBJJNSA-N
XLogP6.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
CID 54571925
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
CID 57242935
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 54023628
ethyl 7-[(1R,5R)-2-oxo-5-propan-2-ylcyclopentyl]heptanoate
CID 22797030

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate (CID 54460201) is ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate is CCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(C)C(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate?
The InChIKey is XBCHGKAYZGLYQO-GJGLBJJNSA-N. The full InChI is InChI=1S/C25H44O4/c1-6-17-25(4,5)18-11-10-12-20-15-16-23(27)21(20)13-8-9-14-22(26)19(3)24(28)29-7-2/h19-21H,6-18H2,1-5H3/t19?,20-,21+/m0/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate?
ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate has a molecular weight of 408.62 g/mol, XLogP of 6.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate is sourced from PubChem (CID 54460201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).