6,7-dihydroxyhept-2-en-4-one

C7H12O3 — CID 57268041

IUPAC6,7-dihydroxyhept-2-en-4-one
SMILESCC=CC(=O)CC(O)CO
InChIInChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3
InChIKeyXCFIJJYGPJDPOX-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.13
Rot. Bonds4

About 6,7-dihydroxyhept-2-en-4-one

6,7-dihydroxyhept-2-en-4-one (PubChem CID 57268041) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6,7-dihydroxyhept-2-en-4-one.

Molecular Properties

Compound Name6,7-dihydroxyhept-2-en-4-one
PubChem CID57268041
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6,7-dihydroxyhept-2-en-4-one
SMILESCC=CC(=O)CC(O)CO
InChIInChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3
InChIKeyXCFIJJYGPJDPOX-UHFFFAOYSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxyhept-2-en-4-one?
The IUPAC name of 6,7-dihydroxyhept-2-en-4-one (CID 57268041) is 6,7-dihydroxyhept-2-en-4-one.
What is the SMILES notation for 6,7-dihydroxyhept-2-en-4-one?
The canonical SMILES for 6,7-dihydroxyhept-2-en-4-one is CC=CC(=O)CC(O)CO.
What is the InChIKey of 6,7-dihydroxyhept-2-en-4-one?
The InChIKey is XCFIJJYGPJDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-6(9)4-7(10)5-8/h2-3,7-8,10H,4-5H2,1H3.
What are the key properties of 6,7-dihydroxyhept-2-en-4-one?
6,7-dihydroxyhept-2-en-4-one has a molecular weight of 144.17 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxyhept-2-en-4-one is sourced from PubChem (CID 57268041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).