6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one

C16H28O4 — CID 86215421

IUPAC6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCCCCCCCCCC1(CO)OC(O)C=CC1=O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-16(13-17)14(18)10-11-15(19)20-16/h10-11,15,17,19H,2-9,12-13H2,1H3
InChIKeyNMYNOJIBXZKVEN-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.72
Rot. Bonds10

About 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one

6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one (PubChem CID 86215421) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one.

Molecular Properties

Compound Name6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
PubChem CID86215421
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCCCCCCCCCC1(CO)OC(O)C=CC1=O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-16(13-17)14(18)10-11-15(19)20-16/h10-11,15,17,19H,2-9,12-13H2,1H3
InChIKeyNMYNOJIBXZKVEN-UHFFFAOYSA-N
XLogP2.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.72
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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CID 10961485
(3-pentyldioxiran-3-yl)-phenylmethanone
CID 176657439
(1S,5R)-5-(hydroxymethyl)-5-nonylcyclopent-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one?
The IUPAC name of 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one (CID 86215421) is 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one.
What is the SMILES notation for 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one?
The canonical SMILES for 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one is CCCCCCCCCCC1(CO)OC(O)C=CC1=O.
What is the InChIKey of 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one?
The InChIKey is NMYNOJIBXZKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-16(13-17)14(18)10-11-15(19)20-16/h10-11,15,17,19H,2-9,12-13H2,1H3.
What are the key properties of 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one?
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one has a molecular weight of 284.40 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one is sourced from PubChem (CID 86215421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).