2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one

C27H42O6 — CID 142135869

IUPAC2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cc(=O)c(O)co1.CCCCOCCC(C)(C)Cc1cc(=O)cco1
InChIInChI=1S/C15H24O3.C12H18O3/c1-4-5-8-17-10-7-15(2,3)12-14-11-13(16)6-9-18-14;1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,9,11H,4-5,7-8,10,12H2,1-3H3;6,8,14H,4-5,7H2,1-3H3
InChIKeyXBWTZKUJIOGHOL-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.13
Rot. Bonds12

About 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one

2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (PubChem CID 142135869) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
PubChem CID142135869
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cc(=O)c(O)co1.CCCCOCCC(C)(C)Cc1cc(=O)cco1
InChIInChI=1S/C15H24O3.C12H18O3/c1-4-5-8-17-10-7-15(2,3)12-14-11-13(16)6-9-18-14;1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,9,11H,4-5,7-8,10,12H2,1-3H3;6,8,14H,4-5,7H2,1-3H3
InChIKeyXBWTZKUJIOGHOL-UHFFFAOYSA-N
XLogP6.13
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-Hydroxy-1-methoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 24974422
2-(5-Hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one
CID 11190401
2-(6-Hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one
CID 11465950
5-Hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303473
5-Hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303519
5-Hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303520
5-Hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 21303521
5-Hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303522
5-Hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-2-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
CID 22737180
5-Hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-4-methylpentoxy]propoxy]-2-methylpentan-2-yl]pyran-4-one
CID 22737195
5-Hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
CID 22737289
5-Hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 22737319

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (CID 142135869) is 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is CCCC(C)(C)Cc1cc(=O)c(O)co1.CCCCOCCC(C)(C)Cc1cc(=O)cco1.
What is the InChIKey of 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The InChIKey is XBWTZKUJIOGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3.C12H18O3/c1-4-5-8-17-10-7-15(2,3)12-14-11-13(16)6-9-18-14;1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,9,11H,4-5,7-8,10,12H2,1-3H3;6,8,14H,4-5,7H2,1-3H3.
What are the key properties of 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one has a molecular weight of 462.63 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 142135869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).