(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid

C9H14O3 — CID 131165134

IUPAC(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C9H14O3/c1-5-3-4-7(6(2)10)8(5)9(11)12/h5,7-8H,3-4H2,1-2H3,(H,11,12)/t5-,7-,8+/m1/s1
InChIKeySDZSRLJJHUZPEP-NJUXHZRNSA-N
MW170.21 g/mol
LogP1.32
Rot. Bonds2

About (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid

(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid (PubChem CID 131165134) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
PubChem CID131165134
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C9H14O3/c1-5-3-4-7(6(2)10)8(5)9(11)12/h5,7-8H,3-4H2,1-2H3,(H,11,12)/t5-,7-,8+/m1/s1
InChIKeySDZSRLJJHUZPEP-NJUXHZRNSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
CID 130754496
(1S,2S,5R)-2-amino-5-methylcyclopentane-1-carboxylic acid
CID 124526527
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044959
(1R,2R,3S)-2-amino-3-methylcyclopentane-1-carboxylic acid
CID 95757427
cis-(1R,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 89365384

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid (CID 131165134) is (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid is CC(=O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid?
The InChIKey is SDZSRLJJHUZPEP-NJUXHZRNSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-3-4-7(6(2)10)8(5)9(11)12/h5,7-8H,3-4H2,1-2H3,(H,11,12)/t5-,7-,8+/m1/s1.
What are the key properties of (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 131165134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).