2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid

C16H34O4+2 — CID 159487668

IUPAC2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid
SMILESCCC(=O)O.CCC(C)(C)C(=O)O.[CH2+]C.[CH2+]C(C)(C)C
InChIInChI=1S/C6H12O2.C5H11.C3H6O2.C2H5/c1-4-6(2,3)5(7)8;1-5(2,3)4;1-2-3(4)5;1-2/h4H2,1-3H3,(H,7,8);1H2,2-4H3;2H2,1H3,(H,4,5);1H2,2H3/q;+1;;+1
InChIKeyLXUAPKSJFFSWPN-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.70
Rot. Bonds3

About 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid

2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid (PubChem CID 159487668) has the molecular formula C16H34O4+2 and a molecular weight of 290.44 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid
PubChem CID159487668
Molecular FormulaC16H34O4+2
Molecular Weight290.44 g/mol
Exact Mass290.24
IUPAC Name2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid
SMILESCCC(=O)O.CCC(C)(C)C(=O)O.[CH2+]C.[CH2+]C(C)(C)C
InChIInChI=1S/C6H12O2.C5H11.C3H6O2.C2H5/c1-4-6(2,3)5(7)8;1-5(2,3)4;1-2-3(4)5;1-2/h4H2,1-3H3,(H,7,8);1H2,2-4H3;2H2,1H3,(H,4,5);1H2,2H3/q;+1;;+1
InChIKeyLXUAPKSJFFSWPN-UHFFFAOYSA-N
XLogP4.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutanoic acid;methane
CID 159782886
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CID 58461761
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
CID 175452511
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CID 140795083
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CID 23623813
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CID 54601332
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CID 87066971
CID 87066971

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid?
The IUPAC name of 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid (CID 159487668) is 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid.
What is the SMILES notation for 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid?
The canonical SMILES for 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid is CCC(=O)O.CCC(C)(C)C(=O)O.[CH2+]C.[CH2+]C(C)(C)C.
What is the InChIKey of 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid?
The InChIKey is LXUAPKSJFFSWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H11.C3H6O2.C2H5/c1-4-6(2,3)5(7)8;1-5(2,3)4;1-2-3(4)5;1-2/h4H2,1-3H3,(H,7,8);1H2,2-4H3;2H2,1H3,(H,4,5);1H2,2H3/q;+1;;+1.
What are the key properties of 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid?
2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid has a molecular weight of 290.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid is sourced from PubChem (CID 159487668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).