5-ethylhept-4-enoic acid

C9H16O2 — CID 57184924

IUPAC5-ethylhept-4-enoic acid
SMILESCCC(=CCCC(=O)O)CC
InChIInChI=1S/C9H16O2/c1-3-8(4-2)6-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)
InChIKeyXQJYEODRXCWXPY-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.60
Rot. Bonds5

About 5-ethylhept-4-enoic acid

5-ethylhept-4-enoic acid (PubChem CID 57184924) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-ethylhept-4-enoic acid.

Molecular Properties

Compound Name5-ethylhept-4-enoic acid
PubChem CID57184924
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-ethylhept-4-enoic acid
SMILESCCC(=CCCC(=O)O)CC
InChIInChI=1S/C9H16O2/c1-3-8(4-2)6-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)
InChIKeyXQJYEODRXCWXPY-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.60
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 5-ethylhept-4-enoic acid?
The IUPAC name of 5-ethylhept-4-enoic acid (CID 57184924) is 5-ethylhept-4-enoic acid.
What is the SMILES notation for 5-ethylhept-4-enoic acid?
The canonical SMILES for 5-ethylhept-4-enoic acid is CCC(=CCCC(=O)O)CC.
What is the InChIKey of 5-ethylhept-4-enoic acid?
The InChIKey is XQJYEODRXCWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-8(4-2)6-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11).
What are the key properties of 5-ethylhept-4-enoic acid?
5-ethylhept-4-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylhept-4-enoic acid is sourced from PubChem (CID 57184924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).