potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid

C14H16KNO3 — CID 174550912

IUPACpotassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid
SMILES[H-].[H]/N=C(\C=Cc1ccccc1)C(=O)C(C)(C)C(=O)O.[K+]
InChIInChI=1S/C14H15NO3.K.H/c1-14(2,13(17)18)12(16)11(15)9-8-10-6-4-3-5-7-10;;/h3-9,15H,1-2H3,(H,17,18);;/q;+1;-1/b9-8?,15-11+;;
InChIKeyUFSHNKJZBKQHLS-AHTAQODPSA-N
MW285.38 g/mol
LogP-0.48
Rot. Bonds5

About potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid

potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid (PubChem CID 174550912) has the molecular formula C14H16KNO3 and a molecular weight of 285.38 g/mol. Its IUPAC name is potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Namepotassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid
PubChem CID174550912
Molecular FormulaC14H16KNO3
Molecular Weight285.38 g/mol
Exact Mass285.08
IUPAC Namepotassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid
SMILES[H-].[H]/N=C(\C=Cc1ccccc1)C(=O)C(C)(C)C(=O)O.[K+]
InChIInChI=1S/C14H15NO3.K.H/c1-14(2,13(17)18)12(16)11(15)9-8-10-6-4-3-5-7-10;;/h3-9,15H,1-2H3,(H,17,18);;/q;+1;-1/b9-8?,15-11+;;
InChIKeyUFSHNKJZBKQHLS-AHTAQODPSA-N
XLogP-0.48
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-imino-4-phenylbut-3-enoate
CID 91293785
(ethylideneamino) 3-phenylprop-2-enimidate
CID 123284160
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid?
The IUPAC name of potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid (CID 174550912) is potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid.
What is the SMILES notation for potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid?
The canonical SMILES for potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid is [H-].[H]/N=C(\C=Cc1ccccc1)C(=O)C(C)(C)C(=O)O.[K+].
What is the InChIKey of potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid?
The InChIKey is UFSHNKJZBKQHLS-AHTAQODPSA-N. The full InChI is InChI=1S/C14H15NO3.K.H/c1-14(2,13(17)18)12(16)11(15)9-8-10-6-4-3-5-7-10;;/h3-9,15H,1-2H3,(H,17,18);;/q;+1;-1/b9-8?,15-11+;;.
What are the key properties of potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid?
potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid has a molecular weight of 285.38 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;4-imino-2,2-dimethyl-3-oxo-6-phenylhex-5-enoic acid is sourced from PubChem (CID 174550912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).