5-hexyl-4-hydroxy-2,3-dihydropyran-6-one

C11H18O3 — CID 54688366

IUPAC5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCC1=C(O)CCOC1=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-9-10(12)7-8-14-11(9)13/h12H,2-8H2,1H3
InChIKeyAWHFLSFJWCYHAF-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.72
Rot. Bonds5

About 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one

5-hexyl-4-hydroxy-2,3-dihydropyran-6-one (PubChem CID 54688366) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
PubChem CID54688366
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCC1=C(O)CCOC1=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-9-10(12)7-8-14-11(9)13/h12H,2-8H2,1H3
InChIKeyAWHFLSFJWCYHAF-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.72
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 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one (CID 54688366) is 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one is CCCCCCC1=C(O)CCOC1=O.
What is the InChIKey of 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is AWHFLSFJWCYHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-6-9-10(12)7-8-14-11(9)13/h12H,2-8H2,1H3.
What are the key properties of 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
5-hexyl-4-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 198.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 54688366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).