(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one

C11H20O3 — CID 11030843

IUPAC(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyWJMRPSHNKKDPJZ-AEJSXWLSSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds5

About (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 11030843) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID11030843
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyWJMRPSHNKKDPJZ-AEJSXWLSSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one (CID 11030843) is (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one is CCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is WJMRPSHNKKDPJZ-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 11030843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).