potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide

C32H61BrKNO12 — CID 172957193

IUPACpotassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide
SMILESO=C(O)CCCCCC/C=N/O.O=C(O)CCCCCCCBr.O=C(O)CCCCCCCO.O=CCCCCCCC(=O)O.[K+].[OH-]
InChIInChI=1S/C8H15BrO2.C8H15NO3.C8H16O3.C8H14O3.K.H2O/c9-7-5-3-1-2-4-6-8(10)11;10-8(11)6-4-2-1-3-5-7-9-12;2*9-7-5-3-1-2-4-6-8(10)11;;/h1-7H2,(H,10,11);7,12H,1-6H2,(H,10,11);9H,1-7H2,(H,10,11);7H,1-6H2,(H,10,11);;1H2/q;;;;+1;/p-1/b;9-7+;;;;
InChIKeyLYBBBVCDWOAPGA-QKAVANJBSA-M
MW770.84 g/mol
LogP4.52
Rot. Bonds28

About potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide

potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide (PubChem CID 172957193) has the molecular formula C32H61BrKNO12 and a molecular weight of 770.84 g/mol. Its IUPAC name is potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide.

Molecular Properties

Compound Namepotassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide
PubChem CID172957193
Molecular FormulaC32H61BrKNO12
Molecular Weight770.84 g/mol
Exact Mass769.30
IUPAC Namepotassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide
SMILESO=C(O)CCCCCC/C=N/O.O=C(O)CCCCCCCBr.O=C(O)CCCCCCCO.O=CCCCCCCC(=O)O.[K+].[OH-]
InChIInChI=1S/C8H15BrO2.C8H15NO3.C8H16O3.C8H14O3.K.H2O/c9-7-5-3-1-2-4-6-8(10)11;10-8(11)6-4-2-1-3-5-7-9-12;2*9-7-5-3-1-2-4-6-8(10)11;;/h1-7H2,(H,10,11);7,12H,1-6H2,(H,10,11);9H,1-7H2,(H,10,11);7H,1-6H2,(H,10,11);;1H2/q;;;;+1;/p-1/b;9-7+;;;;
InChIKeyLYBBBVCDWOAPGA-QKAVANJBSA-M
XLogP4.52
TPSA249.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(9E)-9-hydroxyiminononanoic acid
CID 135344053
6,19-dioxononadecanoic acid
CID 174486192
(E)-16-bromohexadec-9-enoic acid
CID 5312946
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
15-hydroxypentadec-10-enoic acid
CID 165358734
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
ethane;6-hydroxyhexanoic acid
CID 87459132
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
17-hydroxyheptadecanal
CID 134210784
38-hydroxyoctatriacontanoic acid
CID 18981443
25-hydroxypentacosanal
CID 90897330

Frequently Asked Questions

What is the IUPAC name of potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide?
The IUPAC name of potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide (CID 172957193) is potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide.
What is the SMILES notation for potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide?
The canonical SMILES for potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide is O=C(O)CCCCCC/C=N/O.O=C(O)CCCCCCCBr.O=C(O)CCCCCCCO.O=CCCCCCCC(=O)O.[K+].[OH-].
What is the InChIKey of potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide?
The InChIKey is LYBBBVCDWOAPGA-QKAVANJBSA-M. The full InChI is InChI=1S/C8H15BrO2.C8H15NO3.C8H16O3.C8H14O3.K.H2O/c9-7-5-3-1-2-4-6-8(10)11;10-8(11)6-4-2-1-3-5-7-9-12;2*9-7-5-3-1-2-4-6-8(10)11;;/h1-7H2,(H,10,11);7,12H,1-6H2,(H,10,11);9H,1-7H2,(H,10,11);7H,1-6H2,(H,10,11);;1H2/q;;;;+1;/p-1/b;9-7+;;;;.
What are the key properties of potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide?
potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide has a molecular weight of 770.84 g/mol, XLogP of 4.52, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;8-bromooctanoic acid;(8E)-8-hydroxyiminooctanoic acid;8-hydroxyoctanoic acid;8-oxooctanoic acid;hydroxide is sourced from PubChem (CID 172957193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).