8-bromooctanoic acid;1-fluoropentan-1-ol

C13H26BrFO3 — CID 175561533

IUPAC8-bromooctanoic acid;1-fluoropentan-1-ol
SMILESCCCCC(O)F.O=C(O)CCCCCCCBr
InChIInChI=1S/C8H15BrO2.C5H11FO/c9-7-5-3-1-2-4-6-8(10)11;1-2-3-4-5(6)7/h1-7H2,(H,10,11);5,7H,2-4H2,1H3
InChIKeyAPYRAMSVTYTASA-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.27
Rot. Bonds10

About 8-bromooctanoic acid;1-fluoropentan-1-ol

8-bromooctanoic acid;1-fluoropentan-1-ol (PubChem CID 175561533) has the molecular formula C13H26BrFO3 and a molecular weight of 329.25 g/mol. Its IUPAC name is 8-bromooctanoic acid;1-fluoropentan-1-ol.

Molecular Properties

Compound Name8-bromooctanoic acid;1-fluoropentan-1-ol
PubChem CID175561533
Molecular FormulaC13H26BrFO3
Molecular Weight329.25 g/mol
Exact Mass328.10
IUPAC Name8-bromooctanoic acid;1-fluoropentan-1-ol
SMILESCCCCC(O)F.O=C(O)CCCCCCCBr
InChIInChI=1S/C8H15BrO2.C5H11FO/c9-7-5-3-1-2-4-6-8(10)11;1-2-3-4-5(6)7/h1-7H2,(H,10,11);5,7H,2-4H2,1H3
InChIKeyAPYRAMSVTYTASA-UHFFFAOYSA-N
XLogP4.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

8-bromooctanoic acid;3-butylheptanoic acid
CID 175510905
21-hydroxypentacosanoic acid
CID 169277058
ethane;bis(tetradecanoic acid)
CID 160722701
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
ethane;methane;octadecanoic acid
CID 160893009
5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
CID 159910032
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of 8-bromooctanoic acid;1-fluoropentan-1-ol?
The IUPAC name of 8-bromooctanoic acid;1-fluoropentan-1-ol (CID 175561533) is 8-bromooctanoic acid;1-fluoropentan-1-ol.
What is the SMILES notation for 8-bromooctanoic acid;1-fluoropentan-1-ol?
The canonical SMILES for 8-bromooctanoic acid;1-fluoropentan-1-ol is CCCCC(O)F.O=C(O)CCCCCCCBr.
What is the InChIKey of 8-bromooctanoic acid;1-fluoropentan-1-ol?
The InChIKey is APYRAMSVTYTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2.C5H11FO/c9-7-5-3-1-2-4-6-8(10)11;1-2-3-4-5(6)7/h1-7H2,(H,10,11);5,7H,2-4H2,1H3.
What are the key properties of 8-bromooctanoic acid;1-fluoropentan-1-ol?
8-bromooctanoic acid;1-fluoropentan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooctanoic acid;1-fluoropentan-1-ol is sourced from PubChem (CID 175561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).