2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one

C16H30O4 — CID 170001080

IUPAC2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
SMILESCC(=O)COC(C)(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C16H30O4/c1-12(2)14(18)10-16(6,7)19-9-8-15(4,5)20-11-13(3)17/h12H,8-11H2,1-7H3
InChIKeyQSUFPJPDZBFUTH-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.17
Rot. Bonds10

About 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one

2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one (PubChem CID 170001080) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
PubChem CID170001080
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
SMILESCC(=O)COC(C)(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C16H30O4/c1-12(2)14(18)10-16(6,7)19-9-8-15(4,5)20-11-13(3)17/h12H,8-11H2,1-7H3
InChIKeyQSUFPJPDZBFUTH-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-2-methylbutan-2-yl)oxy-3-methylbutan-2-one
CID 123147699
N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide
CID 166554576
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528
2-[2-methyl-4-(2,5,5-trimethyl-4-oxohexan-2-yl)oxybutan-2-yl]oxyacetamide
CID 88566213
4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2,2-dimethyl-N-pentylbutanamide;methanol
CID 168959673
2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
CID 171804821
N-[1-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylpropan-2-yl]-2-methylpropanamide
CID 177228227
5,5-difluoro-2-methylhexan-3-one
CID 88577617
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid
CID 142467889

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one?
The IUPAC name of 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one (CID 170001080) is 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one.
What is the SMILES notation for 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one?
The canonical SMILES for 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one is CC(=O)COC(C)(C)CCOC(C)(C)CC(=O)C(C)C.
What is the InChIKey of 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one?
The InChIKey is QSUFPJPDZBFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-12(2)14(18)10-16(6,7)19-9-8-15(4,5)20-11-13(3)17/h12H,8-11H2,1-7H3.
What are the key properties of 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one?
2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one has a molecular weight of 286.41 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one is sourced from PubChem (CID 170001080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).