dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate

C14H16K2O — CID 177449036

IUPACdipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate
SMILESCC(C)(C)C(C)([O-])C#Cc1c[c-]ccc1.[K+].[K+]
InChIInChI=1S/C14H16O.2K/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12;;/h5-6,8-9H,1-4H3;;/q-2;2*+1
InChIKeyXFGBXSLWBRRCNF-UHFFFAOYSA-N
MW278.48 g/mol
LogP-3.99
Rot. Bonds

About dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate

dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate (PubChem CID 177449036) has the molecular formula C14H16K2O and a molecular weight of 278.48 g/mol. Its IUPAC name is dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate.

Molecular Properties

Compound Namedipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate
PubChem CID177449036
Molecular FormulaC14H16K2O
Molecular Weight278.48 g/mol
Exact Mass278.05
IUPAC Namedipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate
SMILESCC(C)(C)C(C)([O-])C#Cc1c[c-]ccc1.[K+].[K+]
InChIInChI=1S/C14H16O.2K/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12;;/h5-6,8-9H,1-4H3;;/q-2;2*+1
InChIKeyXFGBXSLWBRRCNF-UHFFFAOYSA-N
XLogP-3.99
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 5-3.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbut-1-ynylbenzene;tungsten
CID 156800823
lithium;magnesium;benzonitrile;dichloride
CID 138967624
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
tert-butylbenzene;2-methylpropane;tungsten(2+)
CID 155627048
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
methylbenzene
CID 5150539
methylbenzene;tungsten
CID 58806185
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
2-methanidylpropan-2-ylbenzene;nickel(2+);bis(trimethylphosphane)
CID 15972650
bromozinc(1+);1-tert-butyl-4-phenylbenzene
CID 146002241
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
methanidylbenzene;bis(2-methylpropane);tris(vanadium);bis(vanadium(2+))
CID 58055480

Frequently Asked Questions

What is the IUPAC name of dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate?
The IUPAC name of dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate (CID 177449036) is dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate.
What is the SMILES notation for dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate?
The canonical SMILES for dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate is CC(C)(C)C(C)([O-])C#Cc1c[c-]ccc1.[K+].[K+].
What is the InChIKey of dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate?
The InChIKey is XFGBXSLWBRRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.2K/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12;;/h5-6,8-9H,1-4H3;;/q-2;2*+1.
What are the key properties of dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate?
dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate has a molecular weight of 278.48 g/mol, XLogP of -3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate is sourced from PubChem (CID 177449036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).