14-(2-bromoethyl)octacosane

C30H61Br — CID 121349528

IUPAC14-(2-bromoethyl)octacosane
SMILESCCCCCCCCCCCCCCC(CCBr)CCCCCCCCCCCCC
InChIInChI=1S/C30H61Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(28-29-31)26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3
InChIKeyJZRAJIPQPKDIRK-UHFFFAOYSA-N
MW501.72 g/mol
LogP12.18
Rot. Bonds27

About 14-(2-bromoethyl)octacosane

14-(2-bromoethyl)octacosane (PubChem CID 121349528) has the molecular formula C30H61Br and a molecular weight of 501.72 g/mol. Its IUPAC name is 14-(2-bromoethyl)octacosane.

Molecular Properties

Compound Name14-(2-bromoethyl)octacosane
PubChem CID121349528
Molecular FormulaC30H61Br
Molecular Weight501.72 g/mol
Exact Mass500.40
IUPAC Name14-(2-bromoethyl)octacosane
SMILESCCCCCCCCCCCCCCC(CCBr)CCCCCCCCCCCCC
InChIInChI=1S/C30H61Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(28-29-31)26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3
InChIKeyJZRAJIPQPKDIRK-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 512.18
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

15-(2-bromoethyl)triacontane
CID 121349535
11-(7-bromoheptyl)tricosane
CID 175669850
15-(3-bromopropyl)hentriacontane
CID 18674718
9-(3-bromopropyl)nonadecane
CID 141467595
1-bromo-8-pentyltridecane
CID 177012761
9-(3-bromopropyl)heptadecane
CID 5152723
7-pentyltricosane
CID 90879409
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of 14-(2-bromoethyl)octacosane?
The IUPAC name of 14-(2-bromoethyl)octacosane (CID 121349528) is 14-(2-bromoethyl)octacosane.
What is the SMILES notation for 14-(2-bromoethyl)octacosane?
The canonical SMILES for 14-(2-bromoethyl)octacosane is CCCCCCCCCCCCCCC(CCBr)CCCCCCCCCCCCC.
What is the InChIKey of 14-(2-bromoethyl)octacosane?
The InChIKey is JZRAJIPQPKDIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(28-29-31)26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3.
What are the key properties of 14-(2-bromoethyl)octacosane?
14-(2-bromoethyl)octacosane has a molecular weight of 501.72 g/mol, XLogP of 12.18, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-bromoethyl)octacosane is sourced from PubChem (CID 121349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).