3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid

C12H20O4 — CID 58599082

IUPAC3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OC1CCC(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-4-12(2,3)11(15)16-9-6-5-8(7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyHSCAFLPHIFNQIB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds4

About 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid

3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid (PubChem CID 58599082) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid
PubChem CID58599082
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OC1CCC(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-4-12(2,3)11(15)16-9-6-5-8(7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyHSCAFLPHIFNQIB-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclopentanecarboxylic acid, 3-hydroxy-, methyl ester
CID 520596
3-(Tert-butoxy)cyclopentane-1-carboxylic acid
CID 18952950
Ethyl 3-hydroxycyclopentanecarboxylate
CID 53407781
(1R,3S)-3-methoxycyclopentane-1-carboxylic acid
CID 55298805
(1S,3R)-3-Methoxycyclopentane-1-carboxylic acid
CID 70648251
(1S,3S,4S)-ethyl 3-fluoro-4-hydroxycyclopentanecarboxylate
CID 86626208
2-(2,5-Dimethyloxolan-3-yl)acetic acid
CID 131017929
4-Ethoxycarbonyl-1,2-cyclopentanediol
CID 14476147
cis-diethyl (3S,4R)-3-hydroxy-4-methylcyclopentane-1,1-dicarboxylate
CID 389875
ethyl rel-(1R,3R,4R)-3-fluoro-4-hydroxy-cyclopentanecarboxylate
CID 130149438
methyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 239213
Methyl cis-3-hydroxycyclopentane-1-carboxylate
CID 58928079

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid (CID 58599082) is 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid is CCC(C)(C)C(=O)OC1CCC(C(=O)O)C1.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid?
The InChIKey is HSCAFLPHIFNQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-12(2,3)11(15)16-9-6-5-8(7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid?
3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58599082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).