(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one

C12H23BrO — CID 174280527

IUPAC(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one
SMILESCCC(=O)C(C)[C@H](CBr)CCC(C)C
InChIInChI=1S/C12H23BrO/c1-5-12(14)10(4)11(8-13)7-6-9(2)3/h9-11H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyCAEBPVDJPFYVFQ-DTIOYNMSSA-N
MW263.22 g/mol
LogP4.05
Rot. Bonds7

About (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one

(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one (PubChem CID 174280527) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one.

Molecular Properties

Compound Name(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one
PubChem CID174280527
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one
SMILESCCC(=O)C(C)[C@H](CBr)CCC(C)C
InChIInChI=1S/C12H23BrO/c1-5-12(14)10(4)11(8-13)7-6-9(2)3/h9-11H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyCAEBPVDJPFYVFQ-DTIOYNMSSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyloctan-3-one
CID 107895813
2-methylpentane;2-methylpentan-3-one
CID 160798944
1,2-dibromopentan-3-one
CID 15193415
4,5,6-trimethylheptan-3-one
CID 123222791
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
4,5,6-trimethylnonan-3-one
CID 142120901
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
4-ethyl-8-methylnonan-3-one
CID 141074737
4-methyl-6-(3-methylbutoxy)hexan-3-one
CID 63550352
ethane;7-methyloctan-3-one
CID 142816942
(4R)-4-methylheptan-3-one
CID 12696684

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one?
The IUPAC name of (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one (CID 174280527) is (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one.
What is the SMILES notation for (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one?
The canonical SMILES for (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one is CCC(=O)C(C)[C@H](CBr)CCC(C)C.
What is the InChIKey of (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one?
The InChIKey is CAEBPVDJPFYVFQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H23BrO/c1-5-12(14)10(4)11(8-13)7-6-9(2)3/h9-11H,5-8H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one?
(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one has a molecular weight of 263.22 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one is sourced from PubChem (CID 174280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).