5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate

C27H34Br2O3 — CID 163987801

IUPAC5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
SMILESCC(C)(CO)CC=Cc1ccccc1Br.COC(=O)C(C)(C)CC=Cc1ccccc1Br
InChIInChI=1S/C14H17BrO2.C13H17BrO/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)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
InChIKeyTXWCBJQTUUFQNR-UHFFFAOYSA-N
MW566.37 g/mol
LogP7.92
Rot. Bonds8

About 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate

5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate (PubChem CID 163987801) has the molecular formula C27H34Br2O3 and a molecular weight of 566.37 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Name5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
PubChem CID163987801
Molecular FormulaC27H34Br2O3
Molecular Weight566.37 g/mol
Exact Mass564.09
IUPAC Name5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
SMILESCC(C)(CO)CC=Cc1ccccc1Br.COC(=O)C(C)(C)CC=Cc1ccccc1Br
InChIInChI=1S/C14H17BrO2.C13H17BrO/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)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
InChIKeyTXWCBJQTUUFQNR-UHFFFAOYSA-N
XLogP7.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.37
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The IUPAC name of 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate (CID 163987801) is 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate.
What is the SMILES notation for 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The canonical SMILES for 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate is CC(C)(CO)CC=Cc1ccccc1Br.COC(=O)C(C)(C)CC=Cc1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
The InChIKey is TXWCBJQTUUFQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2.C13H17BrO/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)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 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate?
5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate has a molecular weight of 566.37 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate is sourced from PubChem (CID 163987801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).