2,2,4,4-tetramethylhexanoic acid

C10H20O2 — CID 19897952

IUPAC2,2,4,4-tetramethylhexanoic acid
SMILESCCC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20O2/c1-6-9(2,3)7-10(4,5)8(11)12/h6-7H2,1-5H3,(H,11,12)
InChIKeyKLSOHGGQCJUBRT-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.92
Rot. Bonds4

About 2,2,4,4-tetramethylhexanoic acid

2,2,4,4-tetramethylhexanoic acid (PubChem CID 19897952) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,2,4,4-tetramethylhexanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetramethylhexanoic acid
PubChem CID19897952
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,2,4,4-tetramethylhexanoic acid
SMILESCCC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20O2/c1-6-9(2,3)7-10(4,5)8(11)12/h6-7H2,1-5H3,(H,11,12)
InChIKeyKLSOHGGQCJUBRT-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylhexanoic acid?
The IUPAC name of 2,2,4,4-tetramethylhexanoic acid (CID 19897952) is 2,2,4,4-tetramethylhexanoic acid.
What is the SMILES notation for 2,2,4,4-tetramethylhexanoic acid?
The canonical SMILES for 2,2,4,4-tetramethylhexanoic acid is CCC(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4,4-tetramethylhexanoic acid?
The InChIKey is KLSOHGGQCJUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-9(2,3)7-10(4,5)8(11)12/h6-7H2,1-5H3,(H,11,12).
What are the key properties of 2,2,4,4-tetramethylhexanoic acid?
2,2,4,4-tetramethylhexanoic acid has a molecular weight of 172.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylhexanoic acid is sourced from PubChem (CID 19897952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).