(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

C13H22O3 — CID 132520339

IUPAC(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO
InChIInChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyWMLUUEQUFVFBGR-DGCLKSJQSA-N
MW226.32 g/mol
LogP1.83
Rot. Bonds5

About (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (PubChem CID 132520339) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
PubChem CID132520339
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO
InChIInChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyWMLUUEQUFVFBGR-DGCLKSJQSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (CID 132520339) is (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO.
What is the InChIKey of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The InChIKey is WMLUUEQUFVFBGR-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 132520339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).