bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane

C55H69Br3O3 — CID 162102471

IUPACbromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane
SMILESC=C1C2CC3CC(C2)CC1C3.C=CBr.C=Cc1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1.CC1(Oc2ccc(Br)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Br)cc1
InChIInChI=1S/C19H24O.C17H21BrO.C11H16.C6H5BrO.C2H3Br/c1-3-13-4-6-18(7-5-13)20-19(2)16-9-14-8-15(11-16)12-17(19)10-14;1-17(19-16-4-2-15(18)3-5-16)13-7-11-6-12(9-13)10-14(17)8-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;7-5-1-3-6(8)4-2-5;1-2-3/h3-7,14-17H,1,8-12H2,2H3;2-5,11-14H,6-10H2,1H3;8-11H,1-6H2;1-4,8H;2H,1H2
InChIKeyZFBLVLLFTNFYTL-UHFFFAOYSA-N
MW1017.87 g/mol
LogP16.64
Rot. Bonds5

About bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane

bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane (PubChem CID 162102471) has the molecular formula C55H69Br3O3 and a molecular weight of 1017.87 g/mol. Its IUPAC name is bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane.

Molecular Properties

Compound Namebromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane
PubChem CID162102471
Molecular FormulaC55H69Br3O3
Molecular Weight1017.87 g/mol
Exact Mass1014.28
IUPAC Namebromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane
SMILESC=C1C2CC3CC(C2)CC1C3.C=CBr.C=Cc1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1.CC1(Oc2ccc(Br)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Br)cc1
InChIInChI=1S/C19H24O.C17H21BrO.C11H16.C6H5BrO.C2H3Br/c1-3-13-4-6-18(7-5-13)20-19(2)16-9-14-8-15(11-16)12-17(19)10-14;1-17(19-16-4-2-15(18)3-5-16)13-7-11-6-12(9-13)10-14(17)8-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;7-5-1-3-6(8)4-2-5;1-2-3/h3-7,14-17H,1,8-12H2,2H3;2-5,11-14H,6-10H2,1H3;8-11H,1-6H2;1-4,8H;2H,1H2
InChIKeyZFBLVLLFTNFYTL-UHFFFAOYSA-N
XLogP16.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.87
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane 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 bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane?
The IUPAC name of bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane (CID 162102471) is bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane.
What is the SMILES notation for bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane?
The canonical SMILES for bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane is C=C1C2CC3CC(C2)CC1C3.C=CBr.C=Cc1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1.CC1(Oc2ccc(Br)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Br)cc1.
What is the InChIKey of bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane?
The InChIKey is ZFBLVLLFTNFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O.C17H21BrO.C11H16.C6H5BrO.C2H3Br/c1-3-13-4-6-18(7-5-13)20-19(2)16-9-14-8-15(11-16)12-17(19)10-14;1-17(19-16-4-2-15(18)3-5-16)13-7-11-6-12(9-13)10-14(17)8-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;7-5-1-3-6(8)4-2-5;1-2-3/h3-7,14-17H,1,8-12H2,2H3;2-5,11-14H,6-10H2,1H3;8-11H,1-6H2;1-4,8H;2H,1H2.
What are the key properties of bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane?
bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane has a molecular weight of 1017.87 g/mol, XLogP of 16.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethene;4-bromophenol;2-(4-bromophenoxy)-2-methyladamantane;2-(4-ethenylphenoxy)-2-methyladamantane;2-methylideneadamantane is sourced from PubChem (CID 162102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).