potassium (2E)-2-benzylideneoctan-1-one

C15H19KO — CID 162387129

IUPACpotassium (2E)-2-benzylideneoctan-1-one
SMILESCCCCCC/C([C-]=O)=C\c1ccccc1.[K+]
InChIInChI=1S/C15H19O.K/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;/h5,7-10,12H,2-4,6,11H2,1H3;/q-1;+1/b15-12+;
InChIKeyGBVKXNGIINXDLL-JRUHLWALSA-N
MW254.41 g/mol
LogP1.15
Rot. Bonds7

About potassium (2E)-2-benzylideneoctan-1-one

potassium (2E)-2-benzylideneoctan-1-one (PubChem CID 162387129) has the molecular formula C15H19KO and a molecular weight of 254.41 g/mol. Its IUPAC name is potassium (2E)-2-benzylideneoctan-1-one.

Molecular Properties

Compound Namepotassium (2E)-2-benzylideneoctan-1-one
PubChem CID162387129
Molecular FormulaC15H19KO
Molecular Weight254.41 g/mol
Exact Mass254.11
IUPAC Namepotassium (2E)-2-benzylideneoctan-1-one
SMILESCCCCCC/C([C-]=O)=C\c1ccccc1.[K+]
InChIInChI=1S/C15H19O.K/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;/h5,7-10,12H,2-4,6,11H2,1H3;/q-1;+1/b15-12+;
InChIKeyGBVKXNGIINXDLL-JRUHLWALSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
(2E)-2-benzylideneheptanoic acid
CID 14318164
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116
2-benzylideneicosanamide
CID 167436455
[(E)-2-fluorohept-1-enyl]benzene
CID 20721098
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
propane;[(E)-2-prop-1-en-2-ylhept-1-enyl]benzene
CID 143966502
(E)-1-phenyl-2-(phenylselanylmethyl)non-1-en-3-one
CID 177396673
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
CID 142518237
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
CID 174895321

Frequently Asked Questions

What is the IUPAC name of potassium (2E)-2-benzylideneoctan-1-one?
The IUPAC name of potassium (2E)-2-benzylideneoctan-1-one (CID 162387129) is potassium (2E)-2-benzylideneoctan-1-one.
What is the SMILES notation for potassium (2E)-2-benzylideneoctan-1-one?
The canonical SMILES for potassium (2E)-2-benzylideneoctan-1-one is CCCCCC/C([C-]=O)=C\c1ccccc1.[K+].
What is the InChIKey of potassium (2E)-2-benzylideneoctan-1-one?
The InChIKey is GBVKXNGIINXDLL-JRUHLWALSA-N. The full InChI is InChI=1S/C15H19O.K/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;/h5,7-10,12H,2-4,6,11H2,1H3;/q-1;+1/b15-12+;.
What are the key properties of potassium (2E)-2-benzylideneoctan-1-one?
potassium (2E)-2-benzylideneoctan-1-one has a molecular weight of 254.41 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2E)-2-benzylideneoctan-1-one is sourced from PubChem (CID 162387129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).