2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine

C29H58Br3NO2 — CID 158913678

IUPAC2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine
SMILESCCCCCCCCCCCCCC(=O)CBr.CCCCCCCCCCCCN.O=C(Br)CBr
InChIInChI=1S/C15H29BrO.C12H27N.C2H2Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-14H2,1H3;2-13H2,1H3;1H2
InChIKeyJGYUJDUTXGYHNI-UHFFFAOYSA-N
MW692.50 g/mol
LogP10.82
Rot. Bonds24

About 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine

2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine (PubChem CID 158913678) has the molecular formula C29H58Br3NO2 and a molecular weight of 692.50 g/mol. Its IUPAC name is 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine.

Molecular Properties

Compound Name2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine
PubChem CID158913678
Molecular FormulaC29H58Br3NO2
Molecular Weight692.50 g/mol
Exact Mass689.20
IUPAC Name2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine
SMILESCCCCCCCCCCCCCC(=O)CBr.CCCCCCCCCCCCN.O=C(Br)CBr
InChIInChI=1S/C15H29BrO.C12H27N.C2H2Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-14H2,1H3;2-13H2,1H3;1H2
InChIKeyJGYUJDUTXGYHNI-UHFFFAOYSA-N
XLogP10.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.50
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromooctan-2-one
CID 3015323
8-aminooctan-4-one
CID 25202394
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
pentan-1-amine;tetradecanoic acid
CID 174809000
decan-1-amine;dodecanoic acid
CID 173305256

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine?
The IUPAC name of 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine (CID 158913678) is 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine.
What is the SMILES notation for 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine?
The canonical SMILES for 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine is CCCCCCCCCCCCCC(=O)CBr.CCCCCCCCCCCCN.O=C(Br)CBr.
What is the InChIKey of 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine?
The InChIKey is JGYUJDUTXGYHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO.C12H27N.C2H2Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-14H2,1H3;2-13H2,1H3;1H2.
What are the key properties of 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine?
2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine has a molecular weight of 692.50 g/mol, XLogP of 10.82, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetyl bromide;1-bromopentadecan-2-one;dodecan-1-amine is sourced from PubChem (CID 158913678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).