3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one

C29H38Br2O4 — CID 159483369

IUPAC3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one
SMILESC.C=C(C)C(C)=O.CC(=O)C(Br)c1ccccc1.CC(=O)C(CC(C)(Br)C(C)=O)c1ccccc1
InChIInChI=1S/C14H17BrO2.C9H9BrO.C5H8O.CH4/c1-10(16)13(9-14(3,15)11(2)17)12-7-5-4-6-8-12;1-7(11)9(10)8-5-3-2-4-6-8;1-4(2)5(3)6;/h4-8,13H,9H2,1-3H3;2-6,9H,1H3;1H2,2-3H3;1H4
InChIKeyLXGXKUVJBABPOE-UHFFFAOYSA-N
MW610.43 g/mol
LogP7.99
Rot. Bonds8

About 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one

3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one (PubChem CID 159483369) has the molecular formula C29H38Br2O4 and a molecular weight of 610.43 g/mol. Its IUPAC name is 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one.

Molecular Properties

Compound Name3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one
PubChem CID159483369
Molecular FormulaC29H38Br2O4
Molecular Weight610.43 g/mol
Exact Mass608.11
IUPAC Name3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one
SMILESC.C=C(C)C(C)=O.CC(=O)C(Br)c1ccccc1.CC(=O)C(CC(C)(Br)C(C)=O)c1ccccc1
InChIInChI=1S/C14H17BrO2.C9H9BrO.C5H8O.CH4/c1-10(16)13(9-14(3,15)11(2)17)12-7-5-4-6-8-12;1-7(11)9(10)8-5-3-2-4-6-8;1-4(2)5(3)6;/h4-8,13H,9H2,1-3H3;2-6,9H,1H3;1H2,2-3H3;1H4
InChIKeyLXGXKUVJBABPOE-UHFFFAOYSA-N
XLogP7.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.43
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one?
The IUPAC name of 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one (CID 159483369) is 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one.
What is the SMILES notation for 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one?
The canonical SMILES for 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one is C.C=C(C)C(C)=O.CC(=O)C(Br)c1ccccc1.CC(=O)C(CC(C)(Br)C(C)=O)c1ccccc1.
What is the InChIKey of 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one?
The InChIKey is LXGXKUVJBABPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2.C9H9BrO.C5H8O.CH4/c1-10(16)13(9-14(3,15)11(2)17)12-7-5-4-6-8-12;1-7(11)9(10)8-5-3-2-4-6-8;1-4(2)5(3)6;/h4-8,13H,9H2,1-3H3;2-6,9H,1H3;1H2,2-3H3;1H4.
What are the key properties of 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one?
3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one has a molecular weight of 610.43 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one is sourced from PubChem (CID 159483369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).