2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid

C13H22O4 — CID 71233076

IUPAC2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid
SMILESCCC(C)(C)C(=O)OC(C(=O)O)C1CCCC1
InChIInChI=1S/C13H22O4/c1-4-13(2,3)12(16)17-10(11(14)15)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyCALIZVKZEXLECJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds5

About 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid

2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid (PubChem CID 71233076) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid
PubChem CID71233076
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid
SMILESCCC(C)(C)C(=O)OC(C(=O)O)C1CCCC1
InChIInChI=1S/C13H22O4/c1-4-13(2,3)12(16)17-10(11(14)15)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyCALIZVKZEXLECJ-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid?
The IUPAC name of 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid (CID 71233076) is 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid.
What is the SMILES notation for 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid?
The canonical SMILES for 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid is CCC(C)(C)C(=O)OC(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid?
The InChIKey is CALIZVKZEXLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-13(2,3)12(16)17-10(11(14)15)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid?
2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid is sourced from PubChem (CID 71233076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).