5-hydroxy-6-prop-2-enoxyhex-1-en-3-one

C9H14O3 — CID 23534054

IUPAC5-hydroxy-6-prop-2-enoxyhex-1-en-3-one
SMILESC=CCOCC(O)CC(=O)C=C
InChIInChI=1S/C9H14O3/c1-3-5-12-7-9(11)6-8(10)4-2/h3-4,9,11H,1-2,5-7H2
InChIKeyFFQOUXXWSFJMBH-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds7

About 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one

5-hydroxy-6-prop-2-enoxyhex-1-en-3-one (PubChem CID 23534054) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-6-prop-2-enoxyhex-1-en-3-one
PubChem CID23534054
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-hydroxy-6-prop-2-enoxyhex-1-en-3-one
SMILESC=CCOCC(O)CC(=O)C=C
InChIInChI=1S/C9H14O3/c1-3-5-12-7-9(11)6-8(10)4-2/h3-4,9,11H,1-2,5-7H2
InChIKeyFFQOUXXWSFJMBH-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one?
The IUPAC name of 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one (CID 23534054) is 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one?
The canonical SMILES for 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one is C=CCOCC(O)CC(=O)C=C.
What is the InChIKey of 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one?
The InChIKey is FFQOUXXWSFJMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-12-7-9(11)6-8(10)4-2/h3-4,9,11H,1-2,5-7H2.
What are the key properties of 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one?
5-hydroxy-6-prop-2-enoxyhex-1-en-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-prop-2-enoxyhex-1-en-3-one is sourced from PubChem (CID 23534054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).