4-bromo-2,2-dimethyl-7-phenylheptan-3-one

C15H21BrO — CID 13371234

IUPAC4-bromo-2,2-dimethyl-7-phenylheptan-3-one
SMILESCC(C)(C)C(=O)C(Br)CCCc1ccccc1
InChIInChI=1S/C15H21BrO/c1-15(2,3)14(17)13(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyMTQPRAZZIDYISC-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.39
Rot. Bonds5

About 4-bromo-2,2-dimethyl-7-phenylheptan-3-one

4-bromo-2,2-dimethyl-7-phenylheptan-3-one (PubChem CID 13371234) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyl-7-phenylheptan-3-one.

Molecular Properties

Compound Name4-bromo-2,2-dimethyl-7-phenylheptan-3-one
PubChem CID13371234
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name4-bromo-2,2-dimethyl-7-phenylheptan-3-one
SMILESCC(C)(C)C(=O)C(Br)CCCc1ccccc1
InChIInChI=1S/C15H21BrO/c1-15(2,3)14(17)13(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyMTQPRAZZIDYISC-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyl-7-phenylheptan-3-one?
The IUPAC name of 4-bromo-2,2-dimethyl-7-phenylheptan-3-one (CID 13371234) is 4-bromo-2,2-dimethyl-7-phenylheptan-3-one.
What is the SMILES notation for 4-bromo-2,2-dimethyl-7-phenylheptan-3-one?
The canonical SMILES for 4-bromo-2,2-dimethyl-7-phenylheptan-3-one is CC(C)(C)C(=O)C(Br)CCCc1ccccc1.
What is the InChIKey of 4-bromo-2,2-dimethyl-7-phenylheptan-3-one?
The InChIKey is MTQPRAZZIDYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-15(2,3)14(17)13(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3.
What are the key properties of 4-bromo-2,2-dimethyl-7-phenylheptan-3-one?
4-bromo-2,2-dimethyl-7-phenylheptan-3-one has a molecular weight of 297.24 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyl-7-phenylheptan-3-one is sourced from PubChem (CID 13371234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).