dodecyl 2-bromo-5-pentanoyloxypentanoate

C22H41BrO4 — CID 146451302

IUPACdodecyl 2-bromo-5-pentanoyloxypentanoate
SMILESCCCCCCCCCCCCOC(=O)C(Br)CCCOC(=O)CCCC
InChIInChI=1S/C22H41BrO4/c1-3-5-7-8-9-10-11-12-13-14-18-27-22(25)20(23)16-15-19-26-21(24)17-6-4-2/h20H,3-19H2,1-2H3
InChIKeySAJYLJGZAHHZCT-UHFFFAOYSA-N
MW449.47 g/mol
LogP6.73
Rot. Bonds19

About dodecyl 2-bromo-5-pentanoyloxypentanoate

dodecyl 2-bromo-5-pentanoyloxypentanoate (PubChem CID 146451302) has the molecular formula C22H41BrO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is dodecyl 2-bromo-5-pentanoyloxypentanoate.

Molecular Properties

Compound Namedodecyl 2-bromo-5-pentanoyloxypentanoate
PubChem CID146451302
Molecular FormulaC22H41BrO4
Molecular Weight449.47 g/mol
Exact Mass448.22
IUPAC Namedodecyl 2-bromo-5-pentanoyloxypentanoate
SMILESCCCCCCCCCCCCOC(=O)C(Br)CCCOC(=O)CCCC
InChIInChI=1S/C22H41BrO4/c1-3-5-7-8-9-10-11-12-13-14-18-27-22(25)20(23)16-15-19-26-21(24)17-6-4-2/h20H,3-19H2,1-2H3
InChIKeySAJYLJGZAHHZCT-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octyl 2-bromododecanoate
CID 146451299
2-bromopentanoic acid;dodecyl pentanoate
CID 146451303
nonyl pentanoate
CID 568602
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-bromo-5-pentanoyloxypentanoate?
The IUPAC name of dodecyl 2-bromo-5-pentanoyloxypentanoate (CID 146451302) is dodecyl 2-bromo-5-pentanoyloxypentanoate.
What is the SMILES notation for dodecyl 2-bromo-5-pentanoyloxypentanoate?
The canonical SMILES for dodecyl 2-bromo-5-pentanoyloxypentanoate is CCCCCCCCCCCCOC(=O)C(Br)CCCOC(=O)CCCC.
What is the InChIKey of dodecyl 2-bromo-5-pentanoyloxypentanoate?
The InChIKey is SAJYLJGZAHHZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BrO4/c1-3-5-7-8-9-10-11-12-13-14-18-27-22(25)20(23)16-15-19-26-21(24)17-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of dodecyl 2-bromo-5-pentanoyloxypentanoate?
dodecyl 2-bromo-5-pentanoyloxypentanoate has a molecular weight of 449.47 g/mol, XLogP of 6.73, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-bromo-5-pentanoyloxypentanoate is sourced from PubChem (CID 146451302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).