1-bromooctane

C16H34Br2 — CID 159764808

IUPAC1-bromooctane
SMILESCCCCCCCCBr.CCCCCCCCBr
InChIInChI=1S/2C8H17Br/c2*1-2-3-4-5-6-7-8-9/h2*2-8H2,1H3
InChIKeyNFJABVQRKMGUKE-UHFFFAOYSA-N
MW386.26 g/mol
LogP7.48
Rot. Bonds12

About 1-bromooctane

1-bromooctane (PubChem CID 159764808) has the molecular formula C16H34Br2 and a molecular weight of 386.26 g/mol. Its IUPAC name is 1-bromooctane.

Molecular Properties

Compound Name1-bromooctane
PubChem CID159764808
Molecular FormulaC16H34Br2
Molecular Weight386.26 g/mol
Exact Mass384.10
IUPAC Name1-bromooctane
SMILESCCCCCCCCBr.CCCCCCCCBr
InChIInChI=1S/2C8H17Br/c2*1-2-3-4-5-6-7-8-9/h2*2-8H2,1H3
InChIKeyNFJABVQRKMGUKE-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.26
LogP ≤ 57.48
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

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1-bromohexadecane;N,N-diethylethanamine
CID 87113949
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CID 11075452
1-bromopentane;N-methylmethanamine;hydrobromide
CID 175458714
ethane;octadecane
CID 143981738
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CID 59707760
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CID 107844161

Frequently Asked Questions

What is the IUPAC name of 1-bromooctane?
The IUPAC name of 1-bromooctane (CID 159764808) is 1-bromooctane.
What is the SMILES notation for 1-bromooctane?
The canonical SMILES for 1-bromooctane is CCCCCCCCBr.CCCCCCCCBr.
What is the InChIKey of 1-bromooctane?
The InChIKey is NFJABVQRKMGUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17Br/c2*1-2-3-4-5-6-7-8-9/h2*2-8H2,1H3.
What are the key properties of 1-bromooctane?
1-bromooctane has a molecular weight of 386.26 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctane is sourced from PubChem (CID 159764808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).