ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate

C12H21BrO4 — CID 147985446

IUPACethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCO
InChIInChI=1S/C12H21BrO4/c1-5-17-10(16)11(2,3)8-12(4,13)9(15)6-7-14/h14H,5-8H2,1-4H3
InChIKeyIUAVIRMRFHXPKM-UHFFFAOYSA-N
MW309.20 g/mol
LogP2.07
Rot. Bonds7

About ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate

ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate (PubChem CID 147985446) has the molecular formula C12H21BrO4 and a molecular weight of 309.20 g/mol. Its IUPAC name is ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
PubChem CID147985446
Molecular FormulaC12H21BrO4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Nameethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCO
InChIInChI=1S/C12H21BrO4/c1-5-17-10(16)11(2,3)8-12(4,13)9(15)6-7-14/h14H,5-8H2,1-4H3
InChIKeyIUAVIRMRFHXPKM-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 4-fluorosulfanyl-2,2,4-trimethylpentanoate
CID 129205535
ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid
CID 175314045
ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan
CID 159002041
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
diethyl 2,2-ditert-butylpropanedioate
CID 141391919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate?
The IUPAC name of ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate (CID 147985446) is ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate.
What is the SMILES notation for ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate?
The canonical SMILES for ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate is CCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCO.
What is the InChIKey of ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate?
The InChIKey is IUAVIRMRFHXPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO4/c1-5-17-10(16)11(2,3)8-12(4,13)9(15)6-7-14/h14H,5-8H2,1-4H3.
What are the key properties of ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate?
ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate has a molecular weight of 309.20 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate is sourced from PubChem (CID 147985446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).