octyl 2-bromo-3-oxopropanoate

C11H19BrO3 — CID 132916305

IUPACoctyl 2-bromo-3-oxopropanoate
SMILESCCCCCCCCOC(=O)C(Br)C=O
InChIInChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h9-10H,2-8H2,1H3
InChIKeyUAVBGUKJFUMNLF-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.85
Rot. Bonds9

About octyl 2-bromo-3-oxopropanoate

octyl 2-bromo-3-oxopropanoate (PubChem CID 132916305) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is octyl 2-bromo-3-oxopropanoate.

Molecular Properties

Compound Nameoctyl 2-bromo-3-oxopropanoate
PubChem CID132916305
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Nameoctyl 2-bromo-3-oxopropanoate
SMILESCCCCCCCCOC(=O)C(Br)C=O
InChIInChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h9-10H,2-8H2,1H3
InChIKeyUAVBGUKJFUMNLF-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
heptyl 2-bromobutanoate
CID 527510
octyl 2-bromododecanoate
CID 146451299
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
dihexyl 2-bromo-3-fluorobutanedioate
CID 5271582
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
heptyl 2-aminopropanoate
CID 14657662
hexadecyl 2-oxoacetate
CID 18914773
icosyl 2-ethylbutanoate
CID 91709792

Frequently Asked Questions

What is the IUPAC name of octyl 2-bromo-3-oxopropanoate?
The IUPAC name of octyl 2-bromo-3-oxopropanoate (CID 132916305) is octyl 2-bromo-3-oxopropanoate.
What is the SMILES notation for octyl 2-bromo-3-oxopropanoate?
The canonical SMILES for octyl 2-bromo-3-oxopropanoate is CCCCCCCCOC(=O)C(Br)C=O.
What is the InChIKey of octyl 2-bromo-3-oxopropanoate?
The InChIKey is UAVBGUKJFUMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(12)9-13/h9-10H,2-8H2,1H3.
What are the key properties of octyl 2-bromo-3-oxopropanoate?
octyl 2-bromo-3-oxopropanoate has a molecular weight of 279.17 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-bromo-3-oxopropanoate is sourced from PubChem (CID 132916305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).