4,4-diethylhexanoic acid

C10H20O2 — CID 20539916

IUPAC4,4-diethylhexanoic acid
SMILESCCC(CC)(CC)CCC(=O)O
InChIInChI=1S/C10H20O2/c1-4-10(5-2,6-3)8-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyAIXCZBSVFYTMRQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.07
Rot. Bonds6

About 4,4-diethylhexanoic acid

4,4-diethylhexanoic acid (PubChem CID 20539916) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4,4-diethylhexanoic acid.

Molecular Properties

Compound Name4,4-diethylhexanoic acid
PubChem CID20539916
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4,4-diethylhexanoic acid
SMILESCCC(CC)(CC)CCC(=O)O
InChIInChI=1S/C10H20O2/c1-4-10(5-2,6-3)8-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyAIXCZBSVFYTMRQ-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethylhexanoic acid?
The IUPAC name of 4,4-diethylhexanoic acid (CID 20539916) is 4,4-diethylhexanoic acid.
What is the SMILES notation for 4,4-diethylhexanoic acid?
The canonical SMILES for 4,4-diethylhexanoic acid is CCC(CC)(CC)CCC(=O)O.
What is the InChIKey of 4,4-diethylhexanoic acid?
The InChIKey is AIXCZBSVFYTMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-10(5-2,6-3)8-7-9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 4,4-diethylhexanoic acid?
4,4-diethylhexanoic acid has a molecular weight of 172.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylhexanoic acid is sourced from PubChem (CID 20539916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).