1-bromooctane;formic acid

C9H19BrO2 — CID 170975956

IUPAC1-bromooctane;formic acid
SMILESCCCCCCCCBr.O=CO
InChIInChI=1S/C8H17Br.CH2O2/c1-2-3-4-5-6-7-8-9;2-1-3/h2-8H2,1H3;1H,(H,2,3)
InChIKeyWMWKAOXIAOSZHO-UHFFFAOYSA-N
MW239.15 g/mol
LogP3.44
Rot. Bonds6

About 1-bromooctane;formic acid

1-bromooctane;formic acid (PubChem CID 170975956) has the molecular formula C9H19BrO2 and a molecular weight of 239.15 g/mol. Its IUPAC name is 1-bromooctane;formic acid.

Molecular Properties

Compound Name1-bromooctane;formic acid
PubChem CID170975956
Molecular FormulaC9H19BrO2
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Name1-bromooctane;formic acid
SMILESCCCCCCCCBr.O=CO
InChIInChI=1S/C8H17Br.CH2O2/c1-2-3-4-5-6-7-8-9;2-1-3/h2-8H2,1H3;1H,(H,2,3)
InChIKeyWMWKAOXIAOSZHO-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-bromooctane;formic acid?
The IUPAC name of 1-bromooctane;formic acid (CID 170975956) is 1-bromooctane;formic acid.
What is the SMILES notation for 1-bromooctane;formic acid?
The canonical SMILES for 1-bromooctane;formic acid is CCCCCCCCBr.O=CO.
What is the InChIKey of 1-bromooctane;formic acid?
The InChIKey is WMWKAOXIAOSZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Br.CH2O2/c1-2-3-4-5-6-7-8-9;2-1-3/h2-8H2,1H3;1H,(H,2,3).
What are the key properties of 1-bromooctane;formic acid?
1-bromooctane;formic acid has a molecular weight of 239.15 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctane;formic acid is sourced from PubChem (CID 170975956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).