4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one

C19H32O4 — CID 54734323

IUPAC4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one
SMILESCCCCCCCCC(C)(O)CCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C19H32O4/c1-5-6-7-8-9-10-12-19(4,22)13-11-16-14(2)17(20)15(3)18(21)23-16/h20,22H,5-13H2,1-4H3
InChIKeyOKYQFMPKSWEJRJ-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.40
Rot. Bonds10

About 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one

4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one (PubChem CID 54734323) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one
PubChem CID54734323
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one
SMILESCCCCCCCCC(C)(O)CCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C19H32O4/c1-5-6-7-8-9-10-12-19(4,22)13-11-16-14(2)17(20)15(3)18(21)23-16/h20,22H,5-13H2,1-4H3
InChIKeyOKYQFMPKSWEJRJ-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.40
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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Related Compounds

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azane;3-methylhenicosan-3-ol;hydrochloride
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1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol
CID 172710491
4-hydroxy-4-methyltetradecan-2-one
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2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
2-hydroxy-2-methylundecanal
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2,4-dimethylnonan-4-ol
CID 3018500

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one (CID 54734323) is 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one is CCCCCCCCC(C)(O)CCc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one?
The InChIKey is OKYQFMPKSWEJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-6-7-8-9-10-12-19(4,22)13-11-16-14(2)17(20)15(3)18(21)23-16/h20,22H,5-13H2,1-4H3.
What are the key properties of 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one?
4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one has a molecular weight of 324.46 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54734323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).