4,8-dimethylnon-5-en-2-one

C11H20O — CID 91493464

IUPAC4,8-dimethylnon-5-en-2-one
SMILESCC(=O)CC(C)C=CCC(C)C
InChIInChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h5,7,9-10H,6,8H2,1-4H3
InChIKeyXOSODFWBGLPVSK-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds5

About 4,8-dimethylnon-5-en-2-one

4,8-dimethylnon-5-en-2-one (PubChem CID 91493464) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4,8-dimethylnon-5-en-2-one.

Molecular Properties

Compound Name4,8-dimethylnon-5-en-2-one
PubChem CID91493464
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4,8-dimethylnon-5-en-2-one
SMILESCC(=O)CC(C)C=CCC(C)C
InChIInChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h5,7,9-10H,6,8H2,1-4H3
InChIKeyXOSODFWBGLPVSK-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,8-dimethylnon-5-en-2-one?
The IUPAC name of 4,8-dimethylnon-5-en-2-one (CID 91493464) is 4,8-dimethylnon-5-en-2-one.
What is the SMILES notation for 4,8-dimethylnon-5-en-2-one?
The canonical SMILES for 4,8-dimethylnon-5-en-2-one is CC(=O)CC(C)C=CCC(C)C.
What is the InChIKey of 4,8-dimethylnon-5-en-2-one?
The InChIKey is XOSODFWBGLPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h5,7,9-10H,6,8H2,1-4H3.
What are the key properties of 4,8-dimethylnon-5-en-2-one?
4,8-dimethylnon-5-en-2-one has a molecular weight of 168.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethylnon-5-en-2-one is sourced from PubChem (CID 91493464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).