2,8-dimethylnon-1-en-5-one

C11H20O — CID 114473507

IUPAC2,8-dimethylnon-1-en-5-one
SMILESC=C(C)CCC(=O)CCC(C)C
InChIInChI=1S/C11H20O/c1-9(2)5-7-11(12)8-6-10(3)4/h10H,1,5-8H2,2-4H3
InChIKeyUPNBXLGNWWUTFO-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds6

About 2,8-dimethylnon-1-en-5-one

2,8-dimethylnon-1-en-5-one (PubChem CID 114473507) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2,8-dimethylnon-1-en-5-one.

Molecular Properties

Compound Name2,8-dimethylnon-1-en-5-one
PubChem CID114473507
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2,8-dimethylnon-1-en-5-one
SMILESC=C(C)CCC(=O)CCC(C)C
InChIInChI=1S/C11H20O/c1-9(2)5-7-11(12)8-6-10(3)4/h10H,1,5-8H2,2-4H3
InChIKeyUPNBXLGNWWUTFO-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,8,9-trimethyldecan-5-one
CID 162772851
8-hydroxy-2,11-dimethyldodecan-5-one
CID 54387052
1-bromo-7-methyloctan-4-one
CID 106798810
1-methoxy-6-methylhept-6-en-3-one
CID 114473504
5-methyl-1-[(5-methyl-2-oxohexyl)diazenyl]hexan-2-one
CID 175146377
2-methyltetradecan-5-one
CID 19931308
2,8-dimethyl-5-methylidenenonane
CID 545812
2,7,9,9-tetramethyldec-1-en-5-one
CID 115802845
2,9-dimethyl-6-methylidenedec-1-en-5-amine
CID 174272112
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
2-amino-7-methyloctan-4-one
CID 116555796
2,9-dimethyldecane-4,6-dione
CID 152780076

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylnon-1-en-5-one?
The IUPAC name of 2,8-dimethylnon-1-en-5-one (CID 114473507) is 2,8-dimethylnon-1-en-5-one.
What is the SMILES notation for 2,8-dimethylnon-1-en-5-one?
The canonical SMILES for 2,8-dimethylnon-1-en-5-one is C=C(C)CCC(=O)CCC(C)C.
What is the InChIKey of 2,8-dimethylnon-1-en-5-one?
The InChIKey is UPNBXLGNWWUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)5-7-11(12)8-6-10(3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of 2,8-dimethylnon-1-en-5-one?
2,8-dimethylnon-1-en-5-one has a molecular weight of 168.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylnon-1-en-5-one is sourced from PubChem (CID 114473507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).