(E)-8-hydroxy-6-methyloct-6-en-3-one

C9H16O2 — CID 643141

IUPAC(E)-8-hydroxy-6-methyloct-6-en-3-one
SMILESCCC(=O)CC/C(C)=C/CO
InChIInChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h6,10H,3-5,7H2,1-2H3/b8-6+
InChIKeyIRTNHJQPZIGRLT-SOFGYWHQSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds5

About (E)-8-hydroxy-6-methyloct-6-en-3-one

(E)-8-hydroxy-6-methyloct-6-en-3-one (PubChem CID 643141) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-8-hydroxy-6-methyloct-6-en-3-one.

Molecular Properties

Compound Name(E)-8-hydroxy-6-methyloct-6-en-3-one
PubChem CID643141
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-8-hydroxy-6-methyloct-6-en-3-one
SMILESCCC(=O)CC/C(C)=C/CO
InChIInChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h6,10H,3-5,7H2,1-2H3/b8-6+
InChIKeyIRTNHJQPZIGRLT-SOFGYWHQSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-hydroxy-6-methyloct-6-en-3-one?
The IUPAC name of (E)-8-hydroxy-6-methyloct-6-en-3-one (CID 643141) is (E)-8-hydroxy-6-methyloct-6-en-3-one.
What is the SMILES notation for (E)-8-hydroxy-6-methyloct-6-en-3-one?
The canonical SMILES for (E)-8-hydroxy-6-methyloct-6-en-3-one is CCC(=O)CC/C(C)=C/CO.
What is the InChIKey of (E)-8-hydroxy-6-methyloct-6-en-3-one?
The InChIKey is IRTNHJQPZIGRLT-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h6,10H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of (E)-8-hydroxy-6-methyloct-6-en-3-one?
(E)-8-hydroxy-6-methyloct-6-en-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 (E)-8-hydroxy-6-methyloct-6-en-3-one is sourced from PubChem (CID 643141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).