3,3-dibromododecan-2-one

C12H22Br2O — CID 91588041

IUPAC3,3-dibromododecan-2-one
SMILESCCCCCCCCCC(Br)(Br)C(C)=O
InChIInChI=1S/C12H22Br2O/c1-3-4-5-6-7-8-9-10-12(13,14)11(2)15/h3-10H2,1-2H3
InChIKeyNFRVTRRBAKJICQ-UHFFFAOYSA-N
MW342.12 g/mol
LogP5.20
Rot. Bonds9

About 3,3-dibromododecan-2-one

3,3-dibromododecan-2-one (PubChem CID 91588041) has the molecular formula C12H22Br2O and a molecular weight of 342.12 g/mol. Its IUPAC name is 3,3-dibromododecan-2-one.

Molecular Properties

Compound Name3,3-dibromododecan-2-one
PubChem CID91588041
Molecular FormulaC12H22Br2O
Molecular Weight342.12 g/mol
Exact Mass340.00
IUPAC Name3,3-dibromododecan-2-one
SMILESCCCCCCCCCC(Br)(Br)C(C)=O
InChIInChI=1S/C12H22Br2O/c1-3-4-5-6-7-8-9-10-12(13,14)11(2)15/h3-10H2,1-2H3
InChIKeyNFRVTRRBAKJICQ-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.12
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dibromodecan-2-one
CID 155730297
2,2-dibromooctadecanoyl chloride
CID 18469463
2-bromo-2-pentyloctanoic acid
CID 178066867
(2S,3S)-3-acetyl-2,3-dibromodecanoic acid
CID 101474069
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
CID 150377989
CID 150377989
calcium 2,2-didodecylpropanedioate
CID 153423845
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2-bromo-2-butyloctanoyl chloride
CID 178066892
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
12-bromo-12-undecyltricosane
CID 88743185

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromododecan-2-one?
The IUPAC name of 3,3-dibromododecan-2-one (CID 91588041) is 3,3-dibromododecan-2-one.
What is the SMILES notation for 3,3-dibromododecan-2-one?
The canonical SMILES for 3,3-dibromododecan-2-one is CCCCCCCCCC(Br)(Br)C(C)=O.
What is the InChIKey of 3,3-dibromododecan-2-one?
The InChIKey is NFRVTRRBAKJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br2O/c1-3-4-5-6-7-8-9-10-12(13,14)11(2)15/h3-10H2,1-2H3.
What are the key properties of 3,3-dibromododecan-2-one?
3,3-dibromododecan-2-one has a molecular weight of 342.12 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromododecan-2-one is sourced from PubChem (CID 91588041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).