2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid

C11H18O3 — CID 90987434

IUPAC2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
SMILESCCCC[C@H]1CC(=O)C[C@@H]1CC(=O)O
InChIInChI=1S/C11H18O3/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyHMWRWCNKEHWSKJ-DTWKUNHWSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds5

About 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid

2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid (PubChem CID 90987434) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
PubChem CID90987434
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
SMILESCCCC[C@H]1CC(=O)C[C@@H]1CC(=O)O
InChIInChI=1S/C11H18O3/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyHMWRWCNKEHWSKJ-DTWKUNHWSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
2-(carboxymethyl)-4-oxocyclopentane-1-carboxylic acid
CID 123668596
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate
CID 123391646
acetic acid;2-(2-octylcyclopropyl)acetic acid
CID 67849608
(2R,6S)-2,6-dibutylpiperidin-4-one
CID 24773544
2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
CID 67439900
(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
2-heptylcyclopentan-1-one;2-(2-pentylcyclopentyl)acetic acid
CID 18690762
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid (CID 90987434) is 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid is CCCC[C@H]1CC(=O)C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid?
The InChIKey is HMWRWCNKEHWSKJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid?
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid has a molecular weight of 198.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid is sourced from PubChem (CID 90987434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).