(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one

C6H8O2 — CID 13037815

IUPAC(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h2-5,7H,1H3/t4-,5-/m0/s1
InChIKeyYBOSXQPPIAJHBR-WHFBIAKZSA-N
MW112.13 g/mol
LogP0.12
Rot. Bonds

About (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one (PubChem CID 13037815) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
PubChem CID13037815
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h2-5,7H,1H3/t4-,5-/m0/s1
InChIKeyYBOSXQPPIAJHBR-WHFBIAKZSA-N
XLogP0.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one (CID 13037815) is (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one is C[C@@H]1C(=O)C=C[C@@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one?
The InChIKey is YBOSXQPPIAJHBR-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h2-5,7H,1H3/t4-,5-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one has a molecular weight of 112.13 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 13037815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).