(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one

C9H14O3 — CID 154716603

IUPAC(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
SMILESCC(=O)[C@@H]1[C@H](C)CC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-5-4-7(11)9(3,12)8(5)6(2)10/h5,8,12H,4H2,1-3H3/t5-,8+,9+/m1/s1
InChIKeyAHKDXGJWMHLRFE-YRZRMSQOSA-N
MW170.21 g/mol
LogP0.55
Rot. Bonds1

About (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one

(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one (PubChem CID 154716603) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
PubChem CID154716603
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
SMILESCC(=O)[C@@H]1[C@H](C)CC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-5-4-7(11)9(3,12)8(5)6(2)10/h5,8,12H,4H2,1-3H3/t5-,8+,9+/m1/s1
InChIKeyAHKDXGJWMHLRFE-YRZRMSQOSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one (CID 154716603) is (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one is CC(=O)[C@@H]1[C@H](C)CC(=O)[C@]1(C)O.
What is the InChIKey of (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The InChIKey is AHKDXGJWMHLRFE-YRZRMSQOSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-4-7(11)9(3,12)8(5)6(2)10/h5,8,12H,4H2,1-3H3/t5-,8+,9+/m1/s1.
What are the key properties of (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
(2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-acetyl-2-hydroxy-2,4-dimethylcyclopentan-1-one is sourced from PubChem (CID 154716603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).