(E)-8-bromo-6,6-dimethyloct-7-en-2-one

C10H17BrO — CID 20606267

IUPAC(E)-8-bromo-6,6-dimethyloct-7-en-2-one
SMILESCC(=O)CCCC(C)(C)/C=C/Br
InChIInChI=1S/C10H17BrO/c1-9(12)5-4-6-10(2,3)7-8-11/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyKMQPNPVRFXJBFR-BQYQJAHWSA-N
MW233.15 g/mol
LogP3.68
Rot. Bonds5

About (E)-8-bromo-6,6-dimethyloct-7-en-2-one

(E)-8-bromo-6,6-dimethyloct-7-en-2-one (PubChem CID 20606267) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is (E)-8-bromo-6,6-dimethyloct-7-en-2-one.

Molecular Properties

Compound Name(E)-8-bromo-6,6-dimethyloct-7-en-2-one
PubChem CID20606267
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name(E)-8-bromo-6,6-dimethyloct-7-en-2-one
SMILESCC(=O)CCCC(C)(C)/C=C/Br
InChIInChI=1S/C10H17BrO/c1-9(12)5-4-6-10(2,3)7-8-11/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyKMQPNPVRFXJBFR-BQYQJAHWSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,6-dimethylnon-8-en-2-one
CID 146166947
5,5-dimethyl-9-oxodeca-2,3-dienenitrile
CID 15921243
2,2-dimethyl-6-oxoheptanoic acid
CID 3083567
(6E)-5,5,8-trimethylnona-6,8-dienoyl chloride
CID 23241830
15,15-dimethylhexadecan-2-one
CID 19021221
6-hydroxy-6-methylnonan-2-one
CID 90772739
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
7,7,7-trihydroxyheptan-2-one
CID 87744670

Frequently Asked Questions

What is the IUPAC name of (E)-8-bromo-6,6-dimethyloct-7-en-2-one?
The IUPAC name of (E)-8-bromo-6,6-dimethyloct-7-en-2-one (CID 20606267) is (E)-8-bromo-6,6-dimethyloct-7-en-2-one.
What is the SMILES notation for (E)-8-bromo-6,6-dimethyloct-7-en-2-one?
The canonical SMILES for (E)-8-bromo-6,6-dimethyloct-7-en-2-one is CC(=O)CCCC(C)(C)/C=C/Br.
What is the InChIKey of (E)-8-bromo-6,6-dimethyloct-7-en-2-one?
The InChIKey is KMQPNPVRFXJBFR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17BrO/c1-9(12)5-4-6-10(2,3)7-8-11/h7-8H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-8-bromo-6,6-dimethyloct-7-en-2-one?
(E)-8-bromo-6,6-dimethyloct-7-en-2-one has a molecular weight of 233.15 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-bromo-6,6-dimethyloct-7-en-2-one is sourced from PubChem (CID 20606267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).