tert-butyl (2R)-2-bromoundecanoate

C15H29BrO2 — CID 139709166

IUPACtert-butyl (2R)-2-bromoundecanoate
SMILESCCCCCCCCC[C@@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29BrO2/c1-5-6-7-8-9-10-11-12-13(16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyQDMAOVCTUWGNRA-CYBMUJFWSA-N
MW321.30 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl (2R)-2-bromoundecanoate

tert-butyl (2R)-2-bromoundecanoate (PubChem CID 139709166) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl (2R)-2-bromoundecanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-bromoundecanoate
PubChem CID139709166
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Nametert-butyl (2R)-2-bromoundecanoate
SMILESCCCCCCCCC[C@@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29BrO2/c1-5-6-7-8-9-10-11-12-13(16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyQDMAOVCTUWGNRA-CYBMUJFWSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-bromoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-aminooctadecanoate
CID 85318598
methyl (2S)-2-bromotetradecanoate
CID 95858647
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
octyl 2-bromododecanoate
CID 146451299
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-bromoundecanoate?
The IUPAC name of tert-butyl (2R)-2-bromoundecanoate (CID 139709166) is tert-butyl (2R)-2-bromoundecanoate.
What is the SMILES notation for tert-butyl (2R)-2-bromoundecanoate?
The canonical SMILES for tert-butyl (2R)-2-bromoundecanoate is CCCCCCCCC[C@@H](Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-bromoundecanoate?
The InChIKey is QDMAOVCTUWGNRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-5-6-7-8-9-10-11-12-13(16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-bromoundecanoate?
tert-butyl (2R)-2-bromoundecanoate has a molecular weight of 321.30 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-bromoundecanoate is sourced from PubChem (CID 139709166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).