(E)-7,7-dimethylnon-2-en-4-one

C11H20O — CID 126514096

IUPAC(E)-7,7-dimethylnon-2-en-4-one
SMILESC/C=C/C(=O)CCC(C)(C)CC
InChIInChI=1S/C11H20O/c1-5-7-10(12)8-9-11(3,4)6-2/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKeyGIRHAEZRTKALOB-FNORWQNLSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds5

About (E)-7,7-dimethylnon-2-en-4-one

(E)-7,7-dimethylnon-2-en-4-one (PubChem CID 126514096) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E)-7,7-dimethylnon-2-en-4-one.

Molecular Properties

Compound Name(E)-7,7-dimethylnon-2-en-4-one
PubChem CID126514096
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E)-7,7-dimethylnon-2-en-4-one
SMILESC/C=C/C(=O)CCC(C)(C)CC
InChIInChI=1S/C11H20O/c1-5-7-10(12)8-9-11(3,4)6-2/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKeyGIRHAEZRTKALOB-FNORWQNLSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethylhexanoic acid
CID 12563914
(E)-8,8,8-trifluorooct-2-en-4-one
CID 103453511
(E)-4-oxohept-5-enoic acid
CID 58441679
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
methane;(E)-oct-6-ene-2,5-dione
CID 159043306
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
(5,5-dimethyl-2-oxoheptyl)phosphonic acid
CID 88650115
2,2-dimethyldec-6-en-5-one
CID 141426644
(E)-5-oxooct-6-enal
CID 14790918

Frequently Asked Questions

What is the IUPAC name of (E)-7,7-dimethylnon-2-en-4-one?
The IUPAC name of (E)-7,7-dimethylnon-2-en-4-one (CID 126514096) is (E)-7,7-dimethylnon-2-en-4-one.
What is the SMILES notation for (E)-7,7-dimethylnon-2-en-4-one?
The canonical SMILES for (E)-7,7-dimethylnon-2-en-4-one is C/C=C/C(=O)CCC(C)(C)CC.
What is the InChIKey of (E)-7,7-dimethylnon-2-en-4-one?
The InChIKey is GIRHAEZRTKALOB-FNORWQNLSA-N. The full InChI is InChI=1S/C11H20O/c1-5-7-10(12)8-9-11(3,4)6-2/h5,7H,6,8-9H2,1-4H3/b7-5+.
What are the key properties of (E)-7,7-dimethylnon-2-en-4-one?
(E)-7,7-dimethylnon-2-en-4-one has a molecular weight of 168.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-dimethylnon-2-en-4-one is sourced from PubChem (CID 126514096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).