3-ethenylhexanoic acid

C8H14O2 — CID 22447322

IUPAC3-ethenylhexanoic acid
SMILESC=CC(CCC)CC(=O)O
InChIInChI=1S/C8H14O2/c1-3-5-7(4-2)6-8(9)10/h4,7H,2-3,5-6H2,1H3,(H,9,10)
InChIKeyKZWOOKRTUFEPDG-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds5

About 3-ethenylhexanoic acid

3-ethenylhexanoic acid (PubChem CID 22447322) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-ethenylhexanoic acid.

Molecular Properties

Compound Name3-ethenylhexanoic acid
PubChem CID22447322
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-ethenylhexanoic acid
SMILESC=CC(CCC)CC(=O)O
InChIInChI=1S/C8H14O2/c1-3-5-7(4-2)6-8(9)10/h4,7H,2-3,5-6H2,1H3,(H,9,10)
InChIKeyKZWOOKRTUFEPDG-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylhexanoic acid?
The IUPAC name of 3-ethenylhexanoic acid (CID 22447322) is 3-ethenylhexanoic acid.
What is the SMILES notation for 3-ethenylhexanoic acid?
The canonical SMILES for 3-ethenylhexanoic acid is C=CC(CCC)CC(=O)O.
What is the InChIKey of 3-ethenylhexanoic acid?
The InChIKey is KZWOOKRTUFEPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-7(4-2)6-8(9)10/h4,7H,2-3,5-6H2,1H3,(H,9,10).
What are the key properties of 3-ethenylhexanoic acid?
3-ethenylhexanoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylhexanoic acid is sourced from PubChem (CID 22447322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).