(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one

C11H20Br2O — CID 10947416

IUPAC(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C
InChIInChI=1S/C11H20Br2O/c1-10(2,3)8(12)7(14)9(13)11(4,5)6/h8-9H,1-6H3/t8-,9+
InChIKeyDPQNJTSTJKBEQO-DTORHVGOSA-N
MW328.09 g/mol
LogP4.17
Rot. Bonds2

About (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one

(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one (PubChem CID 10947416) has the molecular formula C11H20Br2O and a molecular weight of 328.09 g/mol. Its IUPAC name is (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one.

Molecular Properties

Compound Name(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one
PubChem CID10947416
Molecular FormulaC11H20Br2O
Molecular Weight328.09 g/mol
Exact Mass325.99
IUPAC Name(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C
InChIInChI=1S/C11H20Br2O/c1-10(2,3)8(12)7(14)9(13)11(4,5)6/h8-9H,1-6H3/t8-,9+
InChIKeyDPQNJTSTJKBEQO-DTORHVGOSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 54.17
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 (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one?
The IUPAC name of (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one (CID 10947416) is (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one.
What is the SMILES notation for (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one?
The canonical SMILES for (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one is CC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C.
What is the InChIKey of (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one?
The InChIKey is DPQNJTSTJKBEQO-DTORHVGOSA-N. The full InChI is InChI=1S/C11H20Br2O/c1-10(2,3)8(12)7(14)9(13)11(4,5)6/h8-9H,1-6H3/t8-,9+.
What are the key properties of (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one?
(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one has a molecular weight of 328.09 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one is sourced from PubChem (CID 10947416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).