(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one

C14H26Br2O — CID 139084969

IUPAC(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one
SMILESCC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H26Br2O/c1-12(2,3)10(15)9(17)11(16)14(7,8)13(4,5)6/h10-11H,1-8H3/t10-,11+/m1/s1
InChIKeyVDRWEQYSRAWBRB-MNOVXSKESA-N
MW370.17 g/mol
LogP5.20
Rot. Bonds3

About (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one

(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one (PubChem CID 139084969) has the molecular formula C14H26Br2O and a molecular weight of 370.17 g/mol. Its IUPAC name is (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one
PubChem CID139084969
Molecular FormulaC14H26Br2O
Molecular Weight370.17 g/mol
Exact Mass368.04
IUPAC Name(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one
SMILESCC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H26Br2O/c1-12(2,3)10(15)9(17)11(16)14(7,8)13(4,5)6/h10-11H,1-8H3/t10-,11+/m1/s1
InChIKeyVDRWEQYSRAWBRB-MNOVXSKESA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.17
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanone, 2-bromo-4-(1,1-dimethylethyl)-
CID 11586691
3-Butan-2-yl-5-fluoro-3-(3,4,4-tribromobutyl)nonan-2-one
CID 20493071
Bromo-dipivaloylmethane
CID 546382
2,6-Dibromo-4-tert-butylcyclohexan-1-one
CID 13249566
(3R,5S)-3,5-dibromo-2,2,6,6-tetramethylheptan-4-one
CID 10947416
3-Bromo-2,2,6,6-tetramethylheptan-4-one
CID 13585052
cis-2,4-Dibromo-2,4-di-t-butylcyclobutanone
CID 15202519
trans-(2S,4S)-2-bromo-4-tert-butylcyclohexan-1-one
CID 21601038
2,8,10,16-Tetrabromo-3,3,7,7,11,11,15,15-octamethylcyclohexadecane-1,9-dione
CID 102211527
Monobrom-methyl-neopentylketone
CID 129647969
Methyl 1-(2-bromoisobutyryl)cyclopentane
CID 129744779
2,4-Dibromo-4-methyl-3-heptanone
CID 129776189

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one?
The IUPAC name of (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one (CID 139084969) is (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one.
What is the SMILES notation for (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one?
The canonical SMILES for (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one is CC(C)(C)[C@H](Br)C(=O)[C@H](Br)C(C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one?
The InChIKey is VDRWEQYSRAWBRB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H26Br2O/c1-12(2,3)10(15)9(17)11(16)14(7,8)13(4,5)6/h10-11H,1-8H3/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one?
(3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one has a molecular weight of 370.17 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dibromo-2,2,6,6,7,7-hexamethyloctan-4-one is sourced from PubChem (CID 139084969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).