potassium (3E)-5-bromohexa-1,3,5-trien-3-olate

C6H6BrKO — CID 144769155

IUPACpotassium (3E)-5-bromohexa-1,3,5-trien-3-olate
SMILESC=C/C([O-])=C\C(=C)Br.[K+]
InChIInChI=1S/C6H7BrO.K/c1-3-6(8)4-5(2)7;/h3-4,8H,1-2H2;/q;+1/p-1/b6-4+;
InChIKeySIWNDZIPIXXYGU-CVDVRWGVSA-M
MW213.11 g/mol
LogP-1.67
Rot. Bonds2

About potassium (3E)-5-bromohexa-1,3,5-trien-3-olate

potassium (3E)-5-bromohexa-1,3,5-trien-3-olate (PubChem CID 144769155) has the molecular formula C6H6BrKO and a molecular weight of 213.11 g/mol. Its IUPAC name is potassium (3E)-5-bromohexa-1,3,5-trien-3-olate.

Molecular Properties

Compound Namepotassium (3E)-5-bromohexa-1,3,5-trien-3-olate
PubChem CID144769155
Molecular FormulaC6H6BrKO
Molecular Weight213.11 g/mol
Exact Mass211.92
IUPAC Namepotassium (3E)-5-bromohexa-1,3,5-trien-3-olate
SMILESC=C/C([O-])=C\C(=C)Br.[K+]
InChIInChI=1S/C6H7BrO.K/c1-3-6(8)4-5(2)7;/h3-4,8H,1-2H2;/q;+1/p-1/b6-4+;
InChIKeySIWNDZIPIXXYGU-CVDVRWGVSA-M
XLogP-1.67
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
CID 155582876
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal
CID 144851288
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905
N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide
CID 169108486
(1Z)-2-bromo-1-iodobuta-1,3-diene
CID 23262778
(3E,5Z)-2,4-dibromohepta-1,3,5-triene
CID 156818612
dizinc;bis(2-methylprop-2-enoate);bis(prop-2-enoate)
CID 157058574
2-bromohexa-1,3,5-triene
CID 91549125
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
cobalt(2+);prop-2-enoate
CID 22476955

Frequently Asked Questions

What is the IUPAC name of potassium (3E)-5-bromohexa-1,3,5-trien-3-olate?
The IUPAC name of potassium (3E)-5-bromohexa-1,3,5-trien-3-olate (CID 144769155) is potassium (3E)-5-bromohexa-1,3,5-trien-3-olate.
What is the SMILES notation for potassium (3E)-5-bromohexa-1,3,5-trien-3-olate?
The canonical SMILES for potassium (3E)-5-bromohexa-1,3,5-trien-3-olate is C=C/C([O-])=C\C(=C)Br.[K+].
What is the InChIKey of potassium (3E)-5-bromohexa-1,3,5-trien-3-olate?
The InChIKey is SIWNDZIPIXXYGU-CVDVRWGVSA-M. The full InChI is InChI=1S/C6H7BrO.K/c1-3-6(8)4-5(2)7;/h3-4,8H,1-2H2;/q;+1/p-1/b6-4+;.
What are the key properties of potassium (3E)-5-bromohexa-1,3,5-trien-3-olate?
potassium (3E)-5-bromohexa-1,3,5-trien-3-olate has a molecular weight of 213.11 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3E)-5-bromohexa-1,3,5-trien-3-olate is sourced from PubChem (CID 144769155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).