1-bromopropane;octadecane

C21H45Br — CID 174933584

IUPAC1-bromopropane;octadecane
SMILESCCCBr.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H38.C3H7Br/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-18H2,1-2H3;2-3H2,1H3
InChIKeyVUAKJAUCDWDIAH-UHFFFAOYSA-N
MW377.50 g/mol
LogP9.06
Rot. Bonds16

About 1-bromopropane;octadecane

1-bromopropane;octadecane (PubChem CID 174933584) has the molecular formula C21H45Br and a molecular weight of 377.50 g/mol. Its IUPAC name is 1-bromopropane;octadecane.

Molecular Properties

Compound Name1-bromopropane;octadecane
PubChem CID174933584
Molecular FormulaC21H45Br
Molecular Weight377.50 g/mol
Exact Mass376.27
IUPAC Name1-bromopropane;octadecane
SMILESCCCBr.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H38.C3H7Br/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-18H2,1-2H3;2-3H2,1H3
InChIKeyVUAKJAUCDWDIAH-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 59.06
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-bromononadecane
CID 20496
1-bromooctane
CID 159764808
1-bromooctadecane
CID 8218
ethane;octadecane
CID 143981738
1-bromohexadecane;methane
CID 174415075
ethane;heptane;methane
CID 142916060
ethane;methane;octane
CID 158155293
ethane;tris(heptane);propane
CID 158842848
butane;ethane;heptane
CID 143121250
ethane;methane;tridecane
CID 159295261
ethane;heptane;pentane
CID 142269041
magnesium;1-bromopentadecane;hydride
CID 173122979

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;octadecane?
The IUPAC name of 1-bromopropane;octadecane (CID 174933584) is 1-bromopropane;octadecane.
What is the SMILES notation for 1-bromopropane;octadecane?
The canonical SMILES for 1-bromopropane;octadecane is CCCBr.CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-bromopropane;octadecane?
The InChIKey is VUAKJAUCDWDIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.C3H7Br/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-18H2,1-2H3;2-3H2,1H3.
What are the key properties of 1-bromopropane;octadecane?
1-bromopropane;octadecane has a molecular weight of 377.50 g/mol, XLogP of 9.06, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;octadecane is sourced from PubChem (CID 174933584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).