1-oxopropan-2-yl 2-bromooctanoate

C11H19BrO3 — CID 15102417

IUPAC1-oxopropan-2-yl 2-bromooctanoate
SMILESCCCCCCC(Br)C(=O)OC(C)C=O
InChIInChI=1S/C11H19BrO3/c1-3-4-5-6-7-10(12)11(14)15-9(2)8-13/h8-10H,3-7H2,1-2H3
InChIKeyAUNAMPOTCTTWQA-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.85
Rot. Bonds8

About 1-oxopropan-2-yl 2-bromooctanoate

1-oxopropan-2-yl 2-bromooctanoate (PubChem CID 15102417) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-bromooctanoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-bromooctanoate
PubChem CID15102417
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Name1-oxopropan-2-yl 2-bromooctanoate
SMILESCCCCCCC(Br)C(=O)OC(C)C=O
InChIInChI=1S/C11H19BrO3/c1-3-4-5-6-7-10(12)11(14)15-9(2)8-13/h8-10H,3-7H2,1-2H3
InChIKeyAUNAMPOTCTTWQA-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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'}

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Related Compounds

methyl (2S)-2-bromotetradecanoate
CID 95858647
octyl 2-bromododecanoate
CID 146451299
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
(2R)-2-bromoundecanoic acid
CID 98062248
2-bromopentatriacontanoic acid
CID 141388302
6,8-dibromotridecan-7-one
CID 87601388
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
3-bromobutanoic acid;octyl 2-bromododecanoate
CID 146451298
(2S)-2-bromohexadecanoyl chloride
CID 129383045
2-bromododecanoate
CID 18519641
2-bromohexadecanoic acid;silver
CID 87909572

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2-bromooctanoate?
The IUPAC name of 1-oxopropan-2-yl 2-bromooctanoate (CID 15102417) is 1-oxopropan-2-yl 2-bromooctanoate.
What is the SMILES notation for 1-oxopropan-2-yl 2-bromooctanoate?
The canonical SMILES for 1-oxopropan-2-yl 2-bromooctanoate is CCCCCCC(Br)C(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yl 2-bromooctanoate?
The InChIKey is AUNAMPOTCTTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-3-4-5-6-7-10(12)11(14)15-9(2)8-13/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-oxopropan-2-yl 2-bromooctanoate?
1-oxopropan-2-yl 2-bromooctanoate has a molecular weight of 279.17 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2-bromooctanoate is sourced from PubChem (CID 15102417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).