octadecyl 2-bromo-2-methylpropanoate

C22H43BrO2 — CID 71310893

IUPACoctadecyl 2-bromo-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C22H43BrO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21(24)22(2,3)23/h4-20H2,1-3H3
InChIKeyRBOQJHMBYJZWJL-UHFFFAOYSA-N
MW419.49 g/mol
LogP7.96
Rot. Bonds18

About octadecyl 2-bromo-2-methylpropanoate

octadecyl 2-bromo-2-methylpropanoate (PubChem CID 71310893) has the molecular formula C22H43BrO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is octadecyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameoctadecyl 2-bromo-2-methylpropanoate
PubChem CID71310893
Molecular FormulaC22H43BrO2
Molecular Weight419.49 g/mol
Exact Mass418.24
IUPAC Nameoctadecyl 2-bromo-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C22H43BrO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21(24)22(2,3)23/h4-20H2,1-3H3
InChIKeyRBOQJHMBYJZWJL-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 57.96
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

undecyl 2-bromo-2-methylpropanoate
CID 87551125
CID 175569451
CID 175569451
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
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
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514
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 octadecyl 2-bromo-2-methylpropanoate?
The IUPAC name of octadecyl 2-bromo-2-methylpropanoate (CID 71310893) is octadecyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for octadecyl 2-bromo-2-methylpropanoate?
The canonical SMILES for octadecyl 2-bromo-2-methylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)Br.
What is the InChIKey of octadecyl 2-bromo-2-methylpropanoate?
The InChIKey is RBOQJHMBYJZWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43BrO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21(24)22(2,3)23/h4-20H2,1-3H3.
What are the key properties of octadecyl 2-bromo-2-methylpropanoate?
octadecyl 2-bromo-2-methylpropanoate has a molecular weight of 419.49 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 71310893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).