2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid

C10H16O3 — CID 90659158

IUPAC2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
SMILESC[C@@H]1C(=O)C[C@@H](CC(=O)O)C1(C)C
InChIInChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyVRCGDJCVKWWRME-RQJHMYQMSA-N
MW184.23 g/mol
LogP1.71
Rot. Bonds2

About 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid

2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid (PubChem CID 90659158) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
PubChem CID90659158
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
SMILESC[C@@H]1C(=O)C[C@@H](CC(=O)O)C1(C)C
InChIInChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyVRCGDJCVKWWRME-RQJHMYQMSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90658047
2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
CID 100961637
2-[(1S,2S)-2-(hydroxymethyl)-2-methyl-3-methylidenecyclopentyl]acetic acid
CID 7140308
2-[(1S,3S)-3-(hydroxymethyl)-2,2-dimethyl-5-methylidenecyclopentyl]acetic acid
CID 11019846
2-(2-tert-butyl-2-methylcyclopropyl)acetic acid
CID 84653843
2-[(3S)-1-hydroxy-2,2,6,6-tetramethyl-4-oxopiperidin-3-yl]acetic acid
CID 171395794
(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid
CID 141018820
cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
CID 131107477
2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
CID 99811196
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutyl]acetic acid
CID 5458250
2-[2,3-dimethyl-2,3-di(propan-2-yl)cyclopentyl]acetic acid
CID 144862959
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
CID 99985601

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid (CID 90659158) is 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid is C[C@@H]1C(=O)C[C@@H](CC(=O)O)C1(C)C.
What is the InChIKey of 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid?
The InChIKey is VRCGDJCVKWWRME-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid?
2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid has a molecular weight of 184.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid is sourced from PubChem (CID 90659158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).