7,8-dihydroxyoct-5-en-2-one

C8H14O3 — CID 162814535

IUPAC7,8-dihydroxyoct-5-en-2-one
SMILESCC(=O)CCC=CC(O)CO
InChIInChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h3,5,8-9,11H,2,4,6H2,1H3
InChIKeyFJIXUFNGODJNCX-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.26
Rot. Bonds5

About 7,8-dihydroxyoct-5-en-2-one

7,8-dihydroxyoct-5-en-2-one (PubChem CID 162814535) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 7,8-dihydroxyoct-5-en-2-one.

Molecular Properties

Compound Name7,8-dihydroxyoct-5-en-2-one
PubChem CID162814535
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name7,8-dihydroxyoct-5-en-2-one
SMILESCC(=O)CCC=CC(O)CO
InChIInChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h3,5,8-9,11H,2,4,6H2,1H3
InChIKeyFJIXUFNGODJNCX-UHFFFAOYSA-N
XLogP0.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7,8-dihydroxyoct-5-en-2-one?
The IUPAC name of 7,8-dihydroxyoct-5-en-2-one (CID 162814535) is 7,8-dihydroxyoct-5-en-2-one.
What is the SMILES notation for 7,8-dihydroxyoct-5-en-2-one?
The canonical SMILES for 7,8-dihydroxyoct-5-en-2-one is CC(=O)CCC=CC(O)CO.
What is the InChIKey of 7,8-dihydroxyoct-5-en-2-one?
The InChIKey is FJIXUFNGODJNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h3,5,8-9,11H,2,4,6H2,1H3.
What are the key properties of 7,8-dihydroxyoct-5-en-2-one?
7,8-dihydroxyoct-5-en-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxyoct-5-en-2-one is sourced from PubChem (CID 162814535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).