2,2-dimethylhexane;ethanol;2-methylpropanoic acid

C14H32O3 — CID 175103669

IUPAC2,2-dimethylhexane;ethanol;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CCCCC(C)(C)C.CCO
InChIInChI=1S/C8H18.C4H8O2.C2H6O/c1-5-6-7-8(2,3)4;1-3(2)4(5)6;1-2-3/h5-7H2,1-4H3;3H,1-2H3,(H,5,6);3H,2H2,1H3
InChIKeyIHYWKTZKMVYNNX-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.95
Rot. Bonds3

About 2,2-dimethylhexane;ethanol;2-methylpropanoic acid

2,2-dimethylhexane;ethanol;2-methylpropanoic acid (PubChem CID 175103669) has the molecular formula C14H32O3 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,2-dimethylhexane;ethanol;2-methylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethylhexane;ethanol;2-methylpropanoic acid
PubChem CID175103669
Molecular FormulaC14H32O3
Molecular Weight248.41 g/mol
Exact Mass248.24
IUPAC Name2,2-dimethylhexane;ethanol;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CCCCC(C)(C)C.CCO
InChIInChI=1S/C8H18.C4H8O2.C2H6O/c1-5-6-7-8(2,3)4;1-3(2)4(5)6;1-2-3/h5-7H2,1-4H3;3H,1-2H3,(H,5,6);3H,2H2,1H3
InChIKeyIHYWKTZKMVYNNX-UHFFFAOYSA-N
XLogP3.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethylhexane;ethanol;2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
azane;2,2-dimethylhexane
CID 161105081
2,2-dimethylhexane
CID 169424592
azane;7,7-dimethyloctanoic acid;tributyl(methyl)phosphanium
CID 174553158
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
2,2-dimethylhexane;2,4-dimethylpentane;ethane
CID 145269635
2,2,6,7-tetramethylundecane
CID 123602815
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
butan-1-ol;ethanol;2-hydroxypropanoic acid
CID 158306418
CID 6333095
CID 6333095
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
2,9,9-trimethyldecanoic acid
CID 142774628

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexane;ethanol;2-methylpropanoic acid?
The IUPAC name of 2,2-dimethylhexane;ethanol;2-methylpropanoic acid (CID 175103669) is 2,2-dimethylhexane;ethanol;2-methylpropanoic acid.
What is the SMILES notation for 2,2-dimethylhexane;ethanol;2-methylpropanoic acid?
The canonical SMILES for 2,2-dimethylhexane;ethanol;2-methylpropanoic acid is CC(C)C(=O)O.CCCCC(C)(C)C.CCO.
What is the InChIKey of 2,2-dimethylhexane;ethanol;2-methylpropanoic acid?
The InChIKey is IHYWKTZKMVYNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C4H8O2.C2H6O/c1-5-6-7-8(2,3)4;1-3(2)4(5)6;1-2-3/h5-7H2,1-4H3;3H,1-2H3,(H,5,6);3H,2H2,1H3.
What are the key properties of 2,2-dimethylhexane;ethanol;2-methylpropanoic acid?
2,2-dimethylhexane;ethanol;2-methylpropanoic acid has a molecular weight of 248.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexane;ethanol;2-methylpropanoic acid is sourced from PubChem (CID 175103669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).