1-bromoicosane

C20H41Br — CID 20271

IUPAC1-bromoicosane
SMILESCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
InChIKeyCZASMUMJSKOHFJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP8.42
Rot. Bonds18

About 1-bromoicosane

1-bromoicosane (PubChem CID 20271) has the molecular formula C20H41Br and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-bromoicosane.

Molecular Properties

Compound Name1-bromoicosane
PubChem CID20271
Molecular FormulaC20H41Br
Molecular Weight361.45 g/mol
Exact Mass360.24
IUPAC Name1-bromoicosane
SMILESCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
InChIKeyCZASMUMJSKOHFJ-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-Bromodecane
CID 8173
1-Bromododecane
CID 8919
1-Bromooctane
CID 8140
1-Bromotridecane
CID 13000
1-Bromohexadecane
CID 8213
1-Bromopentadecane
CID 12394
1-Bromoundecane
CID 12744
Myristyl bromide
CID 8208
1-Bromononane
CID 12742
1-Bromooctadecane
CID 8218
Sec-octyl bromide, (+-)-
CID 79046
1-Bromoheptadecane
CID 19022

Frequently Asked Questions

What is the IUPAC name of 1-bromoicosane?
The IUPAC name of 1-bromoicosane (CID 20271) is 1-bromoicosane.
What is the SMILES notation for 1-bromoicosane?
The canonical SMILES for 1-bromoicosane is CCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromoicosane?
The InChIKey is CZASMUMJSKOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3.
What are the key properties of 1-bromoicosane?
1-bromoicosane has a molecular weight of 361.45 g/mol, XLogP of 8.42, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoicosane is sourced from PubChem (CID 20271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).