6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol

C27H34Br2O2 — CID 159892765

IUPAC6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol
SMILESCC(=O)C(C)(C)CC=Cc1ccccc1Br.CC(C)(CO)CC=Cc1ccccc1Br
InChIInChI=1S/C14H17BrO.C13H17BrO/c1-11(16)14(2,3)10-6-8-12-7-4-5-9-13(12)15;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14/h4-9H,10H2,1-3H3;3-8,15H,9-10H2,1-2H3
InChIKeyNUYQWYPTFUQKHJ-UHFFFAOYSA-N
MW550.38 g/mol
LogP8.34
Rot. Bonds8

About 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol

6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol (PubChem CID 159892765) has the molecular formula C27H34Br2O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol.

Molecular Properties

Compound Name6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol
PubChem CID159892765
Molecular FormulaC27H34Br2O2
Molecular Weight550.38 g/mol
Exact Mass548.09
IUPAC Name6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol
SMILESCC(=O)C(C)(C)CC=Cc1ccccc1Br.CC(C)(CO)CC=Cc1ccccc1Br
InChIInChI=1S/C14H17BrO.C13H17BrO/c1-11(16)14(2,3)10-6-8-12-7-4-5-9-13(12)15;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14/h4-9H,10H2,1-3H3;3-8,15H,9-10H2,1-2H3
InChIKeyNUYQWYPTFUQKHJ-UHFFFAOYSA-N
XLogP8.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.38
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 163987801
methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 146417505
2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane
CID 159424139
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
CID 141135910
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(Z)-2,2,7,7-tetramethyloct-4-ene-1,8-diol
CID 102143435
2-(2-bromophenyl)ethenol
CID 174465941
3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
CID 126812125
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
3-(2-bromophenyl)-2-chloroprop-2-enoic acid
CID 175924975

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol?
The IUPAC name of 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol (CID 159892765) is 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol.
What is the SMILES notation for 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol?
The canonical SMILES for 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol is CC(=O)C(C)(C)CC=Cc1ccccc1Br.CC(C)(CO)CC=Cc1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol?
The InChIKey is NUYQWYPTFUQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO.C13H17BrO/c1-11(16)14(2,3)10-6-8-12-7-4-5-9-13(12)15;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14/h4-9H,10H2,1-3H3;3-8,15H,9-10H2,1-2H3.
What are the key properties of 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol?
6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol has a molecular weight of 550.38 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3,3-dimethylhex-5-en-2-one;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol is sourced from PubChem (CID 159892765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).