bis(3,3-dimethylbutanoic acid);hydrochloride

C12H25ClO4 — CID 172719072

IUPACbis(3,3-dimethylbutanoic acid);hydrochloride
SMILESCC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.Cl
InChIInChI=1S/2C6H12O2.ClH/c2*1-6(2,3)4-5(7)8;/h2*4H2,1-3H3,(H,7,8);1H
InChIKeyGGIVIDRZYQYSAA-UHFFFAOYSA-N
MW268.78 g/mol
LogP3.44
Rot. Bonds2

About bis(3,3-dimethylbutanoic acid);hydrochloride

bis(3,3-dimethylbutanoic acid);hydrochloride (PubChem CID 172719072) has the molecular formula C12H25ClO4 and a molecular weight of 268.78 g/mol. Its IUPAC name is bis(3,3-dimethylbutanoic acid);hydrochloride.

Molecular Properties

Compound Namebis(3,3-dimethylbutanoic acid);hydrochloride
PubChem CID172719072
Molecular FormulaC12H25ClO4
Molecular Weight268.78 g/mol
Exact Mass268.14
IUPAC Namebis(3,3-dimethylbutanoic acid);hydrochloride
SMILESCC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.Cl
InChIInChI=1S/2C6H12O2.ClH/c2*1-6(2,3)4-5(7)8;/h2*4H2,1-3H3,(H,7,8);1H
InChIKeyGGIVIDRZYQYSAA-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3,3-dichlorobutanoic acid
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(1-carboxy-2-methylpropan-2-yl)azanium
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CID 160782233
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CID 169324245
3-hydroxy-3-iodobutanoic acid
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CID 67584950
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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbutanoic acid);hydrochloride?
The IUPAC name of bis(3,3-dimethylbutanoic acid);hydrochloride (CID 172719072) is bis(3,3-dimethylbutanoic acid);hydrochloride.
What is the SMILES notation for bis(3,3-dimethylbutanoic acid);hydrochloride?
The canonical SMILES for bis(3,3-dimethylbutanoic acid);hydrochloride is CC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.Cl.
What is the InChIKey of bis(3,3-dimethylbutanoic acid);hydrochloride?
The InChIKey is GGIVIDRZYQYSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.ClH/c2*1-6(2,3)4-5(7)8;/h2*4H2,1-3H3,(H,7,8);1H.
What are the key properties of bis(3,3-dimethylbutanoic acid);hydrochloride?
bis(3,3-dimethylbutanoic acid);hydrochloride has a molecular weight of 268.78 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutanoic acid);hydrochloride is sourced from PubChem (CID 172719072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).