6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one

C16H30O3 — CID 148963643

IUPAC6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCOCCCC(=O)C(C)(C)C
InChIInChI=1S/C16H30O3/c1-15(2,3)13(17)9-7-11-19-12-8-10-14(18)16(4,5)6/h7-12H2,1-6H3
InChIKeyPSHRVTXRCKCKCC-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.79
Rot. Bonds8

About 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one

6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one (PubChem CID 148963643) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
PubChem CID148963643
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCOCCCC(=O)C(C)(C)C
InChIInChI=1S/C16H30O3/c1-15(2,3)13(17)9-7-11-19-12-8-10-14(18)16(4,5)6/h7-12H2,1-6H3
InChIKeyPSHRVTXRCKCKCC-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
CID 157264634
7-methoxy-2,2-dimethylheptan-3-one
CID 58592140
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
CID 148770166
2,2-dimethyl-6-[2-(4-propan-2-ylcyclohexyl)ethoxy]hexan-3-one;2,2-dimethyl-7-(4-propan-2-ylcyclohexyl)heptan-3-one;2,2-dimethyl-6-(4-propan-2-ylcyclohexyl)hexan-3-one;2,2-dimethyl-9-(4-propan-2-ylcyclohexyl)nonan-3-one;2,2-dimethyl-8-(4-propan-2-ylcyclohexyl)octan-3-one;methane
CID 162245455
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
CID 161336615
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5,5-dimethyl-4-oxohexanamide
CID 143771941
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;ethane;molecular hydrogen
CID 156735954

Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one?
The IUPAC name of 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one (CID 148963643) is 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one?
The canonical SMILES for 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one is CC(C)(C)C(=O)CCCOCCCC(=O)C(C)(C)C.
What is the InChIKey of 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one?
The InChIKey is PSHRVTXRCKCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-15(2,3)13(17)9-7-11-19-12-8-10-14(18)16(4,5)6/h7-12H2,1-6H3.
What are the key properties of 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one?
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one has a molecular weight of 270.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 148963643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).