9-(2-bromoethyl)-9-octylheptadecane

C27H55Br — CID 141338192

IUPAC9-(2-bromoethyl)-9-octylheptadecane
SMILESCCCCCCCCC(CCBr)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C27H55Br/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-26H2,1-3H3
InChIKeyZDISYRJFCIYAQD-UHFFFAOYSA-N
MW459.64 g/mol
LogP11.01
Rot. Bonds23

About 9-(2-bromoethyl)-9-octylheptadecane

9-(2-bromoethyl)-9-octylheptadecane (PubChem CID 141338192) has the molecular formula C27H55Br and a molecular weight of 459.64 g/mol. Its IUPAC name is 9-(2-bromoethyl)-9-octylheptadecane.

Molecular Properties

Compound Name9-(2-bromoethyl)-9-octylheptadecane
PubChem CID141338192
Molecular FormulaC27H55Br
Molecular Weight459.64 g/mol
Exact Mass458.35
IUPAC Name9-(2-bromoethyl)-9-octylheptadecane
SMILESCCCCCCCCC(CCBr)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C27H55Br/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-26H2,1-3H3
InChIKeyZDISYRJFCIYAQD-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 511.01
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

19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
4,4-bis(bromomethyl)undecane
CID 79453128
3,3-bis(bromomethyl)pentadecane
CID 79455553
12-bromo-12-undecyltricosane
CID 88743185
3,3-dioctadecylpentane-1,5-diol
CID 59698466
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
CID 173358238

Frequently Asked Questions

What is the IUPAC name of 9-(2-bromoethyl)-9-octylheptadecane?
The IUPAC name of 9-(2-bromoethyl)-9-octylheptadecane (CID 141338192) is 9-(2-bromoethyl)-9-octylheptadecane.
What is the SMILES notation for 9-(2-bromoethyl)-9-octylheptadecane?
The canonical SMILES for 9-(2-bromoethyl)-9-octylheptadecane is CCCCCCCCC(CCBr)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-(2-bromoethyl)-9-octylheptadecane?
The InChIKey is ZDISYRJFCIYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55Br/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-26H2,1-3H3.
What are the key properties of 9-(2-bromoethyl)-9-octylheptadecane?
9-(2-bromoethyl)-9-octylheptadecane has a molecular weight of 459.64 g/mol, XLogP of 11.01, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromoethyl)-9-octylheptadecane is sourced from PubChem (CID 141338192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).