8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one

C13H24O2 — CID 54159176

IUPAC8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CCC(C=CC(C)(C)O)C(C)C
InChIInChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3
InChIKeyONFMWCGMHFLYNV-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.95
Rot. Bonds6

About 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one

8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one (PubChem CID 54159176) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one.

Molecular Properties

Compound Name8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one
PubChem CID54159176
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CCC(C=CC(C)(C)O)C(C)C
InChIInChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3
InChIKeyONFMWCGMHFLYNV-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.95
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 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one?
The IUPAC name of 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one (CID 54159176) is 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one.
What is the SMILES notation for 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one?
The canonical SMILES for 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one is CC(=O)CCC(C=CC(C)(C)O)C(C)C.
What is the InChIKey of 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one?
The InChIKey is ONFMWCGMHFLYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3.
What are the key properties of 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one?
8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one has a molecular weight of 212.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one is sourced from PubChem (CID 54159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).