1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one

C17H21BrO — CID 102578119

IUPAC1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one
SMILESC=C(CCC=C(C)C)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO/c1-12(2)6-5-7-13(3)14(4)17(19)15-8-10-16(18)11-9-15/h6,8-11,14H,3,5,7H2,1-2,4H3
InChIKeyPUVMUOILBMOOPR-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.57
Rot. Bonds6

About 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one

1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one (PubChem CID 102578119) has the molecular formula C17H21BrO and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one
PubChem CID102578119
Molecular FormulaC17H21BrO
Molecular Weight321.26 g/mol
Exact Mass320.08
IUPAC Name1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one
SMILESC=C(CCC=C(C)C)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO/c1-12(2)6-5-7-13(3)14(4)17(19)15-8-10-16(18)11-9-15/h6,8-11,14H,3,5,7H2,1-2,4H3
InChIKeyPUVMUOILBMOOPR-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.57
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

(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
CID 82308149
1-(4-bromophenyl)-2-ethylbutane-1,3-dione
CID 22959125
(2R)-7-methyl-3-methylideneoct-6-en-2-ol
CID 10953746
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
1-[4-[(4E)-5,9-dimethyldeca-4,8-dien-2-yl]phenyl]ethanone
CID 155128526
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1,2-bis(4-bromophenyl)butane-1,3-dione
CID 57266867
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
(E,2S)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]oct-6-en-1-one
CID 70161208

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one (CID 102578119) is 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one is C=C(CCC=C(C)C)C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one?
The InChIKey is PUVMUOILBMOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO/c1-12(2)6-5-7-13(3)14(4)17(19)15-8-10-16(18)11-9-15/h6,8-11,14H,3,5,7H2,1-2,4H3.
What are the key properties of 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one?
1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one has a molecular weight of 321.26 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one is sourced from PubChem (CID 102578119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).