2-bromopentanoic acid;dodecyl pentanoate

C22H43BrO4 — CID 146451303

IUPAC2-bromopentanoic acid;dodecyl pentanoate
SMILESCCCC(Br)C(=O)O.CCCCCCCCCCCCOC(=O)CCCC
InChIInChI=1S/C17H34O2.C5H9BrO2/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(18)15-6-4-2;1-2-3-4(6)5(7)8/h3-16H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyMQMDGHQCQRNSKQ-UHFFFAOYSA-N
MW451.49 g/mol
LogP7.28
Rot. Bonds17

About 2-bromopentanoic acid;dodecyl pentanoate

2-bromopentanoic acid;dodecyl pentanoate (PubChem CID 146451303) has the molecular formula C22H43BrO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-bromopentanoic acid;dodecyl pentanoate.

Molecular Properties

Compound Name2-bromopentanoic acid;dodecyl pentanoate
PubChem CID146451303
Molecular FormulaC22H43BrO4
Molecular Weight451.49 g/mol
Exact Mass450.23
IUPAC Name2-bromopentanoic acid;dodecyl pentanoate
SMILESCCCC(Br)C(=O)O.CCCCCCCCCCCCOC(=O)CCCC
InChIInChI=1S/C17H34O2.C5H9BrO2/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(18)15-6-4-2;1-2-3-4(6)5(7)8/h3-16H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyMQMDGHQCQRNSKQ-UHFFFAOYSA-N
XLogP7.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
nonyl pentanoate
CID 568602
decyl decanoate;2,2-difluoroacetic acid
CID 157308759
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004

Frequently Asked Questions

What is the IUPAC name of 2-bromopentanoic acid;dodecyl pentanoate?
The IUPAC name of 2-bromopentanoic acid;dodecyl pentanoate (CID 146451303) is 2-bromopentanoic acid;dodecyl pentanoate.
What is the SMILES notation for 2-bromopentanoic acid;dodecyl pentanoate?
The canonical SMILES for 2-bromopentanoic acid;dodecyl pentanoate is CCCC(Br)C(=O)O.CCCCCCCCCCCCOC(=O)CCCC.
What is the InChIKey of 2-bromopentanoic acid;dodecyl pentanoate?
The InChIKey is MQMDGHQCQRNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C5H9BrO2/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(18)15-6-4-2;1-2-3-4(6)5(7)8/h3-16H2,1-2H3;4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-bromopentanoic acid;dodecyl pentanoate?
2-bromopentanoic acid;dodecyl pentanoate has a molecular weight of 451.49 g/mol, XLogP of 7.28, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopentanoic acid;dodecyl pentanoate is sourced from PubChem (CID 146451303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).