trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid

C8H12O3 — CID 98774560

IUPACtrans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
SMILESCC(=O)[C@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyWTWMVYYFHWFNIL-RQJHMYQMSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds2

About trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid

trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid (PubChem CID 98774560) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
PubChem CID98774560
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nametrans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
SMILESCC(=O)[C@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyWTWMVYYFHWFNIL-RQJHMYQMSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
1-(2-bromocyclopentyl)ethanone
CID 68839604
2-acetylcyclopentane-1-carbothioic S-acid
CID 139900215
2-oxalocyclopentane-1-carboxylic acid
CID 146361986
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
CID 70178194
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid (CID 98774560) is trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid is CC(=O)[C@H]1CCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid?
The InChIKey is WTWMVYYFHWFNIL-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 98774560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).