(10-bromo-10-oxodecyl) acetate

C12H21BrO3 — CID 141175497

IUPAC(10-bromo-10-oxodecyl) acetate
SMILESCC(=O)OCCCCCCCCCC(=O)Br
InChIInChI=1S/C12H21BrO3/c1-11(14)16-10-8-6-4-2-3-5-7-9-12(13)15/h2-10H2,1H3
InChIKeyOQRLEOLPESRQLL-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.59
Rot. Bonds10

About (10-bromo-10-oxodecyl) acetate

(10-bromo-10-oxodecyl) acetate (PubChem CID 141175497) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is (10-bromo-10-oxodecyl) acetate.

Molecular Properties

Compound Name(10-bromo-10-oxodecyl) acetate
PubChem CID141175497
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Name(10-bromo-10-oxodecyl) acetate
SMILESCC(=O)OCCCCCCCCCC(=O)Br
InChIInChI=1S/C12H21BrO3/c1-11(14)16-10-8-6-4-2-3-5-7-9-12(13)15/h2-10H2,1H3
InChIKeyOQRLEOLPESRQLL-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
6-oxononyl acetate
CID 121216271
5-acetyloxypentanoic acid
CID 12642003
7-chlorooct-7-enyl acetate
CID 24722134
icosanoic acid;octadecyl acetate
CID 160822972
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
8-sulfanyloctyl acetate
CID 19068319
alumane;hexyl acetate
CID 174832794
11-sulfanylundecyl acetate
CID 101045220
8-chlorooctyl acetate
CID 527879

Frequently Asked Questions

What is the IUPAC name of (10-bromo-10-oxodecyl) acetate?
The IUPAC name of (10-bromo-10-oxodecyl) acetate (CID 141175497) is (10-bromo-10-oxodecyl) acetate.
What is the SMILES notation for (10-bromo-10-oxodecyl) acetate?
The canonical SMILES for (10-bromo-10-oxodecyl) acetate is CC(=O)OCCCCCCCCCC(=O)Br.
What is the InChIKey of (10-bromo-10-oxodecyl) acetate?
The InChIKey is OQRLEOLPESRQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-11(14)16-10-8-6-4-2-3-5-7-9-12(13)15/h2-10H2,1H3.
What are the key properties of (10-bromo-10-oxodecyl) acetate?
(10-bromo-10-oxodecyl) acetate has a molecular weight of 293.20 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromo-10-oxodecyl) acetate is sourced from PubChem (CID 141175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).