2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid

C13H22O6 — CID 547954

IUPAC2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid
SMILESCOCCOCOC1CC(CC(=O)O)C(C(C)=O)C1
InChIInChI=1S/C13H22O6/c1-9(14)12-7-11(5-10(12)6-13(15)16)19-8-18-4-3-17-2/h10-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyYTHTURFNKNLIMO-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.08
Rot. Bonds9

About 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid

2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid (PubChem CID 547954) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid
PubChem CID547954
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid
SMILESCOCCOCOC1CC(CC(=O)O)C(C(C)=O)C1
InChIInChI=1S/C13H22O6/c1-9(14)12-7-11(5-10(12)6-13(15)16)19-8-18-4-3-17-2/h10-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyYTHTURFNKNLIMO-UHFFFAOYSA-N
XLogP1.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813508
(1R,2R,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813509
trans-(1R,2R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylic acid
CID 135037953
Cyclopentane, 1-(S)-acetyl-2-(R)-methoxycarbonylmethyl-4-(R)-(2-methoxyethoxymethoxy)-
CID 547764
8-Ethyl-1,4-dioxaspiro[4,4]nonane-7-carboxylic acid
CID 58557303
2-[2-(2,2-Dimethoxyethyl)-3-oxocyclopentyl]acetic acid
CID 68740908
2-[(1R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetic acid
CID 68741538
(1S,2S,4R)-4-(methoxymethoxy)-2-methylcyclopentane-1-carboxylic acid
CID 132231400
2-[(1-Methoxy-3-methoxycarbonylcyclopentyl)oxymethyl]-4-oxocyclopentane-1-carboxylic acid
CID 169679685
[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-hydroxycyclopentyl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 157677353

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid (CID 547954) is 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid is COCCOCOC1CC(CC(=O)O)C(C(C)=O)C1.
What is the InChIKey of 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid?
The InChIKey is YTHTURFNKNLIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(14)12-7-11(5-10(12)6-13(15)16)19-8-18-4-3-17-2/h10-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid?
2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid has a molecular weight of 274.31 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-4-(2-methoxyethoxymethoxy)cyclopentyl]acetic acid is sourced from PubChem (CID 547954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).