octan-2-yl 2-bromo-3-oxobutanoate

C12H21BrO3 — CID 87346714

IUPACoctan-2-yl 2-bromo-3-oxobutanoate
SMILESCCCCCCC(C)OC(=O)C(Br)C(C)=O
InChIInChI=1S/C12H21BrO3/c1-4-5-6-7-8-9(2)16-12(15)11(13)10(3)14/h9,11H,4-8H2,1-3H3
InChIKeyVRAOLSZYHSGPPO-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.24
Rot. Bonds8

About octan-2-yl 2-bromo-3-oxobutanoate

octan-2-yl 2-bromo-3-oxobutanoate (PubChem CID 87346714) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is octan-2-yl 2-bromo-3-oxobutanoate.

Molecular Properties

Compound Nameoctan-2-yl 2-bromo-3-oxobutanoate
PubChem CID87346714
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Nameoctan-2-yl 2-bromo-3-oxobutanoate
SMILESCCCCCCC(C)OC(=O)C(Br)C(C)=O
InChIInChI=1S/C12H21BrO3/c1-4-5-6-7-8-9(2)16-12(15)11(13)10(3)14/h9,11H,4-8H2,1-3H3
InChIKeyVRAOLSZYHSGPPO-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
pentacosan-2-yl acetate
CID 173416941
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221
heptadecan-2-yl hydrogen carbonate
CID 87300493
pentadecan-2-yl 2-bromoacetate
CID 536336
octan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65217585
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-bromo-3-oxobutanoate?
The IUPAC name of octan-2-yl 2-bromo-3-oxobutanoate (CID 87346714) is octan-2-yl 2-bromo-3-oxobutanoate.
What is the SMILES notation for octan-2-yl 2-bromo-3-oxobutanoate?
The canonical SMILES for octan-2-yl 2-bromo-3-oxobutanoate is CCCCCCC(C)OC(=O)C(Br)C(C)=O.
What is the InChIKey of octan-2-yl 2-bromo-3-oxobutanoate?
The InChIKey is VRAOLSZYHSGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-4-5-6-7-8-9(2)16-12(15)11(13)10(3)14/h9,11H,4-8H2,1-3H3.
What are the key properties of octan-2-yl 2-bromo-3-oxobutanoate?
octan-2-yl 2-bromo-3-oxobutanoate has a molecular weight of 293.20 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-bromo-3-oxobutanoate is sourced from PubChem (CID 87346714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).