(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one

C7H13BrO2 — CID 135368669

IUPAC(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
SMILESCO[C@@H](Br)C(C)(C)C(C)=O
InChIInChI=1S/C7H13BrO2/c1-5(9)7(2,3)6(8)10-4/h6H,1-4H3/t6-/m1/s1
InChIKeyJYLGRIMJAQYRBT-ZCFIWIBFSA-N
MW209.08 g/mol
LogP1.97
Rot. Bonds3

About (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one

(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one (PubChem CID 135368669) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
PubChem CID135368669
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
SMILESCO[C@@H](Br)C(C)(C)C(C)=O
InChIInChI=1S/C7H13BrO2/c1-5(9)7(2,3)6(8)10-4/h6H,1-4H3/t6-/m1/s1
InChIKeyJYLGRIMJAQYRBT-ZCFIWIBFSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
3,3-dibromo-4,4-dimethoxybutan-2-one
CID 10708592
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
bromoform;propan-2-one
CID 174299446
(2S,3R)-2-bromo-3-methoxybutanedioic acid
CID 134993226
5,5-dimethoxypentane-2,3-dione
CID 104539617
3-methoxy-3,4-dimethylpentan-2-one
CID 83225040
2-bromo-2-methoxyacetic acid
CID 20525444
3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
N-(3,3-dimethyl-4-oxopentan-2-yl)acetamide
CID 20643032
1,1-dibromo-3,3-dimethoxypropan-2-one
CID 87703915
3,4-dimethyl-3-sulfanylpentan-2-one
CID 88635465

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one?
The IUPAC name of (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one (CID 135368669) is (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one?
The canonical SMILES for (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one is CO[C@@H](Br)C(C)(C)C(C)=O.
What is the InChIKey of (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one?
The InChIKey is JYLGRIMJAQYRBT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(9)7(2,3)6(8)10-4/h6H,1-4H3/t6-/m1/s1.
What are the key properties of (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one?
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one has a molecular weight of 209.08 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 135368669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).