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

C11H18O5 — CID 68740908

IUPAC2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid
SMILESCOC(CC1C(=O)CCC1CC(=O)O)OC
InChIInChI=1S/C11H18O5/c1-15-11(16-2)6-8-7(5-10(13)14)3-4-9(8)12/h7-8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyHWJMABYIXGMGOO-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds6

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

2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid (PubChem CID 68740908) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid
PubChem CID68740908
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid
SMILESCOC(CC1C(=O)CCC1CC(=O)O)OC
InChIInChI=1S/C11H18O5/c1-15-11(16-2)6-8-7(5-10(13)14)3-4-9(8)12/h7-8,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyHWJMABYIXGMGOO-UHFFFAOYSA-N
XLogP1.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid (CID 68740908) is 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid is COC(CC1C(=O)CCC1CC(=O)O)OC.
What is the InChIKey of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid?
The InChIKey is HWJMABYIXGMGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-15-11(16-2)6-8-7(5-10(13)14)3-4-9(8)12/h7-8,11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid?
2-[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid has a molecular weight of 230.26 g/mol, XLogP of 1.07, 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]acetic acid is sourced from PubChem (CID 68740908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).