6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one

C14H16Br2O — CID 122606761

IUPAC6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cccc(C=C(Br)Br)c1
InChIInChI=1S/C14H16Br2O/c1-11(17)5-2-3-6-12-7-4-8-13(9-12)10-14(15)16/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJLBYOISXVZVECT-UHFFFAOYSA-N
MW360.09 g/mol
LogP5.08
Rot. Bonds6

About 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one

6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one (PubChem CID 122606761) has the molecular formula C14H16Br2O and a molecular weight of 360.09 g/mol. Its IUPAC name is 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
PubChem CID122606761
Molecular FormulaC14H16Br2O
Molecular Weight360.09 g/mol
Exact Mass357.96
IUPAC Name6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cccc(C=C(Br)Br)c1
InChIInChI=1S/C14H16Br2O/c1-11(17)5-2-3-6-12-7-4-8-13(9-12)10-14(15)16/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJLBYOISXVZVECT-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.09
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxobutyl)benzaldehyde
CID 11137650
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
ethane;5-(3-hydroxyphenyl)pentan-2-one
CID 142810997
5-(3-acetylphenyl)pentan-2-one
CID 11052734
(E)-3-(3-ethylphenyl)-2-methylprop-2-enoic acid
CID 135263218
5-phenylpentan-2-one
CID 16701
6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one
CID 135222260
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
CID 91383142
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 142760496

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one?
The IUPAC name of 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one (CID 122606761) is 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one.
What is the SMILES notation for 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one?
The canonical SMILES for 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one is CC(=O)CCCCc1cccc(C=C(Br)Br)c1.
What is the InChIKey of 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one?
The InChIKey is JLBYOISXVZVECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O/c1-11(17)5-2-3-6-12-7-4-8-13(9-12)10-14(15)16/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one?
6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one has a molecular weight of 360.09 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one is sourced from PubChem (CID 122606761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).