(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one

C10H18O4 — CID 118017240

IUPAC(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one
SMILESCCCCO[C@@H]1C[C@H](O)[C@@H](CO)C1=O
InChIInChI=1S/C10H18O4/c1-2-3-4-14-9-5-8(12)7(6-11)10(9)13/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyGCYRNDUTEXUYAC-HRDYMLBCSA-N
MW202.25 g/mol
LogP0.11
Rot. Bonds5

About (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one

(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one (PubChem CID 118017240) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one
PubChem CID118017240
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one
SMILESCCCCO[C@@H]1C[C@H](O)[C@@H](CO)C1=O
InChIInChI=1S/C10H18O4/c1-2-3-4-14-9-5-8(12)7(6-11)10(9)13/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyGCYRNDUTEXUYAC-HRDYMLBCSA-N
XLogP0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one (CID 118017240) is (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one is CCCCO[C@@H]1C[C@H](O)[C@@H](CO)C1=O.
What is the InChIKey of (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is GCYRNDUTEXUYAC-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H18O4/c1-2-3-4-14-9-5-8(12)7(6-11)10(9)13/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one?
(2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 202.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-butoxy-3-hydroxy-2-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 118017240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).