6-hexyl-2-hydroxy-2H-pyran-5-one

C11H18O3 — CID 10798022

IUPAC6-hexyl-2-hydroxy-2H-pyran-5-one
SMILESCCCCCCC1OC(O)C=CC1=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-10-9(12)7-8-11(13)14-10/h7-8,10-11,13H,2-6H2,1H3
InChIKeyMGJDMHOKMQUSDR-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds5

About 6-hexyl-2-hydroxy-2H-pyran-5-one

6-hexyl-2-hydroxy-2H-pyran-5-one (PubChem CID 10798022) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-hexyl-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-hexyl-2-hydroxy-2H-pyran-5-one
PubChem CID10798022
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-hexyl-2-hydroxy-2H-pyran-5-one
SMILESCCCCCCC1OC(O)C=CC1=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-10-9(12)7-8-11(13)14-10/h7-8,10-11,13H,2-6H2,1H3
InChIKeyMGJDMHOKMQUSDR-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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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Related Compounds

2-Hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
CID 17757387
(2R,6R,8S)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
CID 134139440
(2S,6S,8R)-2-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-3-en-5-one
CID 134142246
6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-Hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 11052277
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6-hexyl-2-hydroxy-2H-pyran-5-one (CID 10798022) is 6-hexyl-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6-hexyl-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6-hexyl-2-hydroxy-2H-pyran-5-one is CCCCCCC1OC(O)C=CC1=O.
What is the InChIKey of 6-hexyl-2-hydroxy-2H-pyran-5-one?
The InChIKey is MGJDMHOKMQUSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-6-10-9(12)7-8-11(13)14-10/h7-8,10-11,13H,2-6H2,1H3.
What are the key properties of 6-hexyl-2-hydroxy-2H-pyran-5-one?
6-hexyl-2-hydroxy-2H-pyran-5-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 10798022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).