3,3-Diethylhexanoic acid

C10H20O2 — CID 20359028

IUPAC3,3-diethylhexanoic acid
SMILESCCCC(CC)(CC)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-7-10(5-2,6-3)8-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyKTFIOAXPXBQNOQ-UHFFFAOYSA-N
MW172.26 g/mol
LogP3.60
Rot. Bonds6

About 3,3-Diethylhexanoic acid

3,3-Diethylhexanoic acid (PubChem CID 20359028) has the molecular formula C10H20O2 and a molecular weight of 172.26 g/mol. Its IUPAC name is 3,3-diethylhexanoic acid.

Molecular Properties

Compound Name3,3-Diethylhexanoic acid
PubChem CID20359028
Molecular FormulaC10H20O2
Molecular Weight172.26 g/mol
Exact Mass172.15
IUPAC Name3,3-diethylhexanoic acid
SMILESCCCC(CC)(CC)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-7-10(5-2,6-3)8-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyKTFIOAXPXBQNOQ-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity137

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-Diethylhexanoic acid?
The IUPAC name of 3,3-Diethylhexanoic acid (CID 20359028) is 3,3-diethylhexanoic acid.
What is the SMILES notation for 3,3-Diethylhexanoic acid?
The canonical SMILES for 3,3-Diethylhexanoic acid is CCCC(CC)(CC)CC(=O)O.
What is the InChIKey of 3,3-Diethylhexanoic acid?
The InChIKey is KTFIOAXPXBQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-7-10(5-2,6-3)8-9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 3,3-Diethylhexanoic acid?
3,3-Diethylhexanoic acid has a molecular weight of 172.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-Diethylhexanoic acid is sourced from PubChem (CID 20359028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).