(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one

C12H21BrO — CID 86767328

IUPAC(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/CBr)C(C)(C)C
InChIInChI=1S/C12H21BrO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,8H2,1-6H3/b9-7-
InChIKeyZTUSHYHWUWWBCU-CLFYSBASSA-N
MW261.20 g/mol
LogP3.97
Rot. Bonds2

About (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one

(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 86767328) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
PubChem CID86767328
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/CBr)C(C)(C)C
InChIInChI=1S/C12H21BrO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,8H2,1-6H3/b9-7-
InChIKeyZTUSHYHWUWWBCU-CLFYSBASSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one?
The IUPAC name of (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one (CID 86767328) is (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one.
What is the SMILES notation for (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one?
The canonical SMILES for (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one is CC(C)(C)C(=O)/C=C(/CBr)C(C)(C)C.
What is the InChIKey of (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one?
The InChIKey is ZTUSHYHWUWWBCU-CLFYSBASSA-N. The full InChI is InChI=1S/C12H21BrO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,8H2,1-6H3/b9-7-.
What are the key properties of (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one?
(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 261.20 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 86767328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).