2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane

C26H56O3 — CID 160782233

IUPAC2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane
SMILESCC(=O)CC(C)(C)C.CC(C)(C)CC(=O)O.CC(C)C(C)(C)C.CCC(C)(C)C
InChIInChI=1S/C7H14O.C7H16.C6H12O2.C6H14/c1-6(8)5-7(2,3)4;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h5H2,1-4H3;6H,1-5H3;4H2,1-3H3,(H,7,8);5H2,1-4H3
InChIKeySASPNDADVHXJDX-UHFFFAOYSA-N
MW416.73 g/mol
LogP8.65
Rot. Bonds2

About 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane

2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane (PubChem CID 160782233) has the molecular formula C26H56O3 and a molecular weight of 416.73 g/mol. Its IUPAC name is 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane.

Molecular Properties

Compound Name2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane
PubChem CID160782233
Molecular FormulaC26H56O3
Molecular Weight416.73 g/mol
Exact Mass416.42
IUPAC Name2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane
SMILESCC(=O)CC(C)(C)C.CC(C)(C)CC(=O)O.CC(C)C(C)(C)C.CCC(C)(C)C
InChIInChI=1S/C7H14O.C7H16.C6H12O2.C6H14/c1-6(8)5-7(2,3)4;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h5H2,1-4H3;6H,1-5H3;4H2,1-3H3,(H,7,8);5H2,1-4H3
InChIKeySASPNDADVHXJDX-UHFFFAOYSA-N
XLogP8.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane with MolForge

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Related Compounds

3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
CID 159178711
CID 159178711
CID 174276018
CID 174276018
3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
CID 174948713
2,2-dimethylbutane;3,3-dimethylbutan-2-ol;2,2,3-trimethylbutane
CID 158901240
3-amino-3,4-dimethylpentanoic acid
CID 53414110
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
3,4,5,5-tetramethyl-3-propan-2-ylhexanoic acid;yttrium
CID 161151978
4-fluoro-4-methylhexan-2-one
CID 126626777
3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
CID 175043512
3-methoxy-3-methylpentanoic acid
CID 105428921

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane?
The IUPAC name of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane (CID 160782233) is 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane.
What is the SMILES notation for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane?
The canonical SMILES for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane is CC(=O)CC(C)(C)C.CC(C)(C)CC(=O)O.CC(C)C(C)(C)C.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane?
The InChIKey is SASPNDADVHXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C7H16.C6H12O2.C6H14/c1-6(8)5-7(2,3)4;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h5H2,1-4H3;6H,1-5H3;4H2,1-3H3,(H,7,8);5H2,1-4H3.
What are the key properties of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane?
2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane has a molecular weight of 416.73 g/mol, XLogP of 8.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane is sourced from PubChem (CID 160782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).