3,6-dihexyl-4-hydroxypyran-2-one

C17H28O3 — CID 54690712

IUPAC3,6-dihexyl-4-hydroxypyran-2-one
SMILESCCCCCCc1cc(O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C17H28O3/c1-3-5-7-9-11-14-13-16(18)15(17(19)20-14)12-10-8-6-4-2/h13,18H,3-12H2,1-2H3
InChIKeyZXPFDGSMLJREOU-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.59
Rot. Bonds10

About 3,6-dihexyl-4-hydroxypyran-2-one

3,6-dihexyl-4-hydroxypyran-2-one (PubChem CID 54690712) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3,6-dihexyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3,6-dihexyl-4-hydroxypyran-2-one
PubChem CID54690712
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name3,6-dihexyl-4-hydroxypyran-2-one
SMILESCCCCCCc1cc(O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C17H28O3/c1-3-5-7-9-11-14-13-16(18)15(17(19)20-14)12-10-8-6-4-2/h13,18H,3-12H2,1-2H3
InChIKeyZXPFDGSMLJREOU-UHFFFAOYSA-N
XLogP4.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.59
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

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CID 86101794
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CID 54678949
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
4-hydroxy-6-pentylpyran-2-one
CID 54686804
2-decyl-5-nonylbenzene-1,3-diol
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2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
CID 135353761
3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one
CID 121434143
4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate
CID 59539944
2-decyl-3,4,5-trimethylphenol
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2,3,4,5-tetradodecylphenol
CID 21465809

Frequently Asked Questions

What is the IUPAC name of 3,6-dihexyl-4-hydroxypyran-2-one?
The IUPAC name of 3,6-dihexyl-4-hydroxypyran-2-one (CID 54690712) is 3,6-dihexyl-4-hydroxypyran-2-one.
What is the SMILES notation for 3,6-dihexyl-4-hydroxypyran-2-one?
The canonical SMILES for 3,6-dihexyl-4-hydroxypyran-2-one is CCCCCCc1cc(O)c(CCCCCC)c(=O)o1.
What is the InChIKey of 3,6-dihexyl-4-hydroxypyran-2-one?
The InChIKey is ZXPFDGSMLJREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-5-7-9-11-14-13-16(18)15(17(19)20-14)12-10-8-6-4-2/h13,18H,3-12H2,1-2H3.
What are the key properties of 3,6-dihexyl-4-hydroxypyran-2-one?
3,6-dihexyl-4-hydroxypyran-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihexyl-4-hydroxypyran-2-one is sourced from PubChem (CID 54690712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).