2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane

C28H42Br2O2 — CID 159424139

IUPAC2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane
SMILESC.C.CC(C)(CO)CC=Cc1ccccc1Br.CC1(C)CCC(c2ccccc2Br)OC1
InChIInChI=1S/2C13H17BrO.2CH4/c1-13(2)8-7-12(15-9-13)10-5-3-4-6-11(10)14;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14;;/h3-6,12H,7-9H2,1-2H3;3-8,15H,9-10H2,1-2H3;2*1H4
InChIKeyLQDCMUUTGAKZLC-UHFFFAOYSA-N
MW570.45 g/mol
LogP9.47
Rot. Bonds5

About 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane

2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane (PubChem CID 159424139) has the molecular formula C28H42Br2O2 and a molecular weight of 570.45 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane.

Molecular Properties

Compound Name2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane
PubChem CID159424139
Molecular FormulaC28H42Br2O2
Molecular Weight570.45 g/mol
Exact Mass568.16
IUPAC Name2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane
SMILESC.C.CC(C)(CO)CC=Cc1ccccc1Br.CC1(C)CCC(c2ccccc2Br)OC1
InChIInChI=1S/2C13H17BrO.2CH4/c1-13(2)8-7-12(15-9-13)10-5-3-4-6-11(10)14;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14;;/h3-6,12H,7-9H2,1-2H3;3-8,15H,9-10H2,1-2H3;2*1H4
InChIKeyLQDCMUUTGAKZLC-UHFFFAOYSA-N
XLogP9.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane?
The IUPAC name of 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane (CID 159424139) is 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane.
What is the SMILES notation for 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane?
The canonical SMILES for 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane is C.C.CC(C)(CO)CC=Cc1ccccc1Br.CC1(C)CCC(c2ccccc2Br)OC1.
What is the InChIKey of 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane?
The InChIKey is LQDCMUUTGAKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17BrO.2CH4/c1-13(2)8-7-12(15-9-13)10-5-3-4-6-11(10)14;1-13(2,10-15)9-5-7-11-6-3-4-8-12(11)14;;/h3-6,12H,7-9H2,1-2H3;3-8,15H,9-10H2,1-2H3;2*1H4.
What are the key properties of 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane?
2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane has a molecular weight of 570.45 g/mol, XLogP of 9.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5,5-dimethyloxane;5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methane is sourced from PubChem (CID 159424139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).