undecyl 2-bromo-2-methylpropanoate

C15H29BrO2 — CID 87551125

IUPACundecyl 2-bromo-2-methylpropanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C15H29BrO2/c1-4-5-6-7-8-9-10-11-12-13-18-14(17)15(2,3)16/h4-13H2,1-3H3
InChIKeyGSNJLXDACOBHTD-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.23
Rot. Bonds11

About undecyl 2-bromo-2-methylpropanoate

undecyl 2-bromo-2-methylpropanoate (PubChem CID 87551125) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is undecyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameundecyl 2-bromo-2-methylpropanoate
PubChem CID87551125
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Nameundecyl 2-bromo-2-methylpropanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C15H29BrO2/c1-4-5-6-7-8-9-10-11-12-13-18-14(17)15(2,3)16/h4-13H2,1-3H3
InChIKeyGSNJLXDACOBHTD-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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'}

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Related Compounds

octadecyl 2-bromo-2-methylpropanoate
CID 71310893
CID 175569451
CID 175569451
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of undecyl 2-bromo-2-methylpropanoate?
The IUPAC name of undecyl 2-bromo-2-methylpropanoate (CID 87551125) is undecyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for undecyl 2-bromo-2-methylpropanoate?
The canonical SMILES for undecyl 2-bromo-2-methylpropanoate is CCCCCCCCCCCOC(=O)C(C)(C)Br.
What is the InChIKey of undecyl 2-bromo-2-methylpropanoate?
The InChIKey is GSNJLXDACOBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-4-5-6-7-8-9-10-11-12-13-18-14(17)15(2,3)16/h4-13H2,1-3H3.
What are the key properties of undecyl 2-bromo-2-methylpropanoate?
undecyl 2-bromo-2-methylpropanoate has a molecular weight of 321.30 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 87551125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).