2-ethylhexanoic acid

C8H16O2 — CID 8697

IUPAC2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyOBETXYAYXDNJHR-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.29
Rot. Bonds5

About 2-ethylhexanoic acid

2-ethylhexanoic acid (PubChem CID 8697) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-ethylhexanoic acid.

Molecular Properties

Compound Name2-ethylhexanoic acid
PubChem CID8697
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyOBETXYAYXDNJHR-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoic acid?
The IUPAC name of 2-ethylhexanoic acid (CID 8697) is 2-ethylhexanoic acid.
What is the SMILES notation for 2-ethylhexanoic acid?
The canonical SMILES for 2-ethylhexanoic acid is CCCCC(CC)C(=O)O.
What is the InChIKey of 2-ethylhexanoic acid?
The InChIKey is OBETXYAYXDNJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanoic acid?
2-ethylhexanoic acid has a molecular weight of 144.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoic acid is sourced from PubChem (CID 8697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).