2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid

C12H20O5 — CID 67422770

IUPAC2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid
SMILESCOC(CC1C(=O)CCC1C(C)C(=O)O)OC
InChIInChI=1S/C12H20O5/c1-7(12(14)15)8-4-5-10(13)9(8)6-11(16-2)17-3/h7-9,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyAPLYVVHJQVIQQT-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.31
Rot. Bonds6

About 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid

2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid (PubChem CID 67422770) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid
PubChem CID67422770
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid
SMILESCOC(CC1C(=O)CCC1C(C)C(=O)O)OC
InChIInChI=1S/C12H20O5/c1-7(12(14)15)8-4-5-10(13)9(8)6-11(16-2)17-3/h7-9,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyAPLYVVHJQVIQQT-UHFFFAOYSA-N
XLogP1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(-)-12-Hydroxy-9,10-dihydrojasmonic acid
CID 10082491
(-)-11-Hydroxy-9,10-dihydrojasmonic acid
CID 11966225
Methyl[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
CID 72988237
(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
CID 102056657
(3R)-4-ethoxy-4-oxo-3-(2-oxocyclopentyl)butanoic acid
CID 155935218
Methyl 7-[2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 13089494
methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 13089495
Methyl 7-[2-(hydroxymethyl)-5-oxocyclopentyl]heptanoate
CID 13941291
Methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate
CID 14284284
2-[2-(5-Hydroxypentyl)-3-oxocyclopentyl]acetic acid
CID 14284296
Methyl 2-(dihydroxymethyl)-4-oxocyclopentane-1-carboxylate
CID 20594560
7-[2-(Dimethoxymethyl)-5-oxocyclopentyl]heptanoic acid
CID 21403609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid?
The IUPAC name of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid (CID 67422770) is 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid is COC(CC1C(=O)CCC1C(C)C(=O)O)OC.
What is the InChIKey of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid?
The InChIKey is APLYVVHJQVIQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(12(14)15)8-4-5-10(13)9(8)6-11(16-2)17-3/h7-9,11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid?
2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 67422770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).