3-acetylhex-5-enoic acid

C8H12O3 — CID 57147990

IUPAC3-acetylhex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-7(6(2)9)5-8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11)
InChIKeyVNKIVYCXQQZLGA-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds5

About 3-acetylhex-5-enoic acid

3-acetylhex-5-enoic acid (PubChem CID 57147990) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-acetylhex-5-enoic acid.

Molecular Properties

Compound Name3-acetylhex-5-enoic acid
PubChem CID57147990
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-acetylhex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-7(6(2)9)5-8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11)
InChIKeyVNKIVYCXQQZLGA-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-acetylhex-5-enoic acid?
The IUPAC name of 3-acetylhex-5-enoic acid (CID 57147990) is 3-acetylhex-5-enoic acid.
What is the SMILES notation for 3-acetylhex-5-enoic acid?
The canonical SMILES for 3-acetylhex-5-enoic acid is C=CCC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-acetylhex-5-enoic acid?
The InChIKey is VNKIVYCXQQZLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-7(6(2)9)5-8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11).
What are the key properties of 3-acetylhex-5-enoic acid?
3-acetylhex-5-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylhex-5-enoic acid is sourced from PubChem (CID 57147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).