8-bromooctanoic acid;8-methoxyoctanoic acid

C17H33BrO5 — CID 159933343

IUPAC8-bromooctanoic acid;8-methoxyoctanoic acid
SMILESCOCCCCCCCC(=O)O.O=C(O)CCCCCCCBr
InChIInChI=1S/C9H18O3.C8H15BrO2/c1-12-8-6-4-2-3-5-7-9(10)11;9-7-5-3-1-2-4-6-8(10)11/h2-8H2,1H3,(H,10,11);1-7H2,(H,10,11)
InChIKeyNZXPWSJWNXVDHY-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.86
Rot. Bonds15

About 8-bromooctanoic acid;8-methoxyoctanoic acid

8-bromooctanoic acid;8-methoxyoctanoic acid (PubChem CID 159933343) has the molecular formula C17H33BrO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 8-bromooctanoic acid;8-methoxyoctanoic acid.

Molecular Properties

Compound Name8-bromooctanoic acid;8-methoxyoctanoic acid
PubChem CID159933343
Molecular FormulaC17H33BrO5
Molecular Weight397.35 g/mol
Exact Mass396.15
IUPAC Name8-bromooctanoic acid;8-methoxyoctanoic acid
SMILESCOCCCCCCCC(=O)O.O=C(O)CCCCCCCBr
InChIInChI=1S/C9H18O3.C8H15BrO2/c1-12-8-6-4-2-3-5-7-9(10)11;9-7-5-3-1-2-4-6-8(10)11/h2-8H2,1H3,(H,10,11);1-7H2,(H,10,11)
InChIKeyNZXPWSJWNXVDHY-UHFFFAOYSA-N
XLogP4.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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CID 55137663
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CID 60918159
7-methylperoxyheptanoic acid
CID 156663911
7-methoxy-2-oxoheptanoic acid
CID 91618473
5-(3-methoxypropylamino)pentanoic acid
CID 103237135
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CID 119234359
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CID 61196708

Frequently Asked Questions

What is the IUPAC name of 8-bromooctanoic acid;8-methoxyoctanoic acid?
The IUPAC name of 8-bromooctanoic acid;8-methoxyoctanoic acid (CID 159933343) is 8-bromooctanoic acid;8-methoxyoctanoic acid.
What is the SMILES notation for 8-bromooctanoic acid;8-methoxyoctanoic acid?
The canonical SMILES for 8-bromooctanoic acid;8-methoxyoctanoic acid is COCCCCCCCC(=O)O.O=C(O)CCCCCCCBr.
What is the InChIKey of 8-bromooctanoic acid;8-methoxyoctanoic acid?
The InChIKey is NZXPWSJWNXVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C8H15BrO2/c1-12-8-6-4-2-3-5-7-9(10)11;9-7-5-3-1-2-4-6-8(10)11/h2-8H2,1H3,(H,10,11);1-7H2,(H,10,11).
What are the key properties of 8-bromooctanoic acid;8-methoxyoctanoic acid?
8-bromooctanoic acid;8-methoxyoctanoic acid has a molecular weight of 397.35 g/mol, XLogP of 4.86, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooctanoic acid;8-methoxyoctanoic acid is sourced from PubChem (CID 159933343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).