5-hydroxy-4-methylideneoctan-3-one

C9H16O2 — CID 13205318

IUPAC5-hydroxy-4-methylideneoctan-3-one
SMILESC=C(C(=O)CC)C(O)CCC
InChIInChI=1S/C9H16O2/c1-4-6-9(11)7(3)8(10)5-2/h9,11H,3-6H2,1-2H3
InChIKeyCJAVUEVQXGTTIS-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds5

About 5-hydroxy-4-methylideneoctan-3-one

5-hydroxy-4-methylideneoctan-3-one (PubChem CID 13205318) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-hydroxy-4-methylideneoctan-3-one.

Molecular Properties

Compound Name5-hydroxy-4-methylideneoctan-3-one
PubChem CID13205318
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-hydroxy-4-methylideneoctan-3-one
SMILESC=C(C(=O)CC)C(O)CCC
InChIInChI=1S/C9H16O2/c1-4-6-9(11)7(3)8(10)5-2/h9,11H,3-6H2,1-2H3
InChIKeyCJAVUEVQXGTTIS-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-hydroxy-4-methylideneoctan-3-one?
The IUPAC name of 5-hydroxy-4-methylideneoctan-3-one (CID 13205318) is 5-hydroxy-4-methylideneoctan-3-one.
What is the SMILES notation for 5-hydroxy-4-methylideneoctan-3-one?
The canonical SMILES for 5-hydroxy-4-methylideneoctan-3-one is C=C(C(=O)CC)C(O)CCC.
What is the InChIKey of 5-hydroxy-4-methylideneoctan-3-one?
The InChIKey is CJAVUEVQXGTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-9(11)7(3)8(10)5-2/h9,11H,3-6H2,1-2H3.
What are the key properties of 5-hydroxy-4-methylideneoctan-3-one?
5-hydroxy-4-methylideneoctan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylideneoctan-3-one is sourced from PubChem (CID 13205318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).