dipotassium;2-benzyl-2-tert-butylpropanedioate

C14H16K2O4 — CID 139412006

IUPACdipotassium;2-benzyl-2-tert-butylpropanedioate
SMILESCC(C)(C)C(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C14H18O4.2K/c1-13(2,3)14(11(15)16,12(17)18)9-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyVBLXYQFTZBIFFH-UHFFFAOYSA-L
MW326.47 g/mol
LogP-6.23
Rot. Bonds4

About dipotassium;2-benzyl-2-tert-butylpropanedioate

dipotassium;2-benzyl-2-tert-butylpropanedioate (PubChem CID 139412006) has the molecular formula C14H16K2O4 and a molecular weight of 326.47 g/mol. Its IUPAC name is dipotassium;2-benzyl-2-tert-butylpropanedioate.

Molecular Properties

Compound Namedipotassium;2-benzyl-2-tert-butylpropanedioate
PubChem CID139412006
Molecular FormulaC14H16K2O4
Molecular Weight326.47 g/mol
Exact Mass326.03
IUPAC Namedipotassium;2-benzyl-2-tert-butylpropanedioate
SMILESCC(C)(C)C(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C14H18O4.2K/c1-13(2,3)14(11(15)16,12(17)18)9-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyVBLXYQFTZBIFFH-UHFFFAOYSA-L
XLogP-6.23
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 5-6.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-methylbutanoate
CID 53446573
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
(2R)-2-azaniumyl-2-benzyl-3-hydroxypropanoate
CID 7167573
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2,2-dimethylpropylbenzene;methanol
CID 157125736
(E)-2,2-dibenzylhex-3-enedioate
CID 23469784
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(2-ethyl-2-methylbutyl)benzene
CID 123641908

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-benzyl-2-tert-butylpropanedioate?
The IUPAC name of dipotassium;2-benzyl-2-tert-butylpropanedioate (CID 139412006) is dipotassium;2-benzyl-2-tert-butylpropanedioate.
What is the SMILES notation for dipotassium;2-benzyl-2-tert-butylpropanedioate?
The canonical SMILES for dipotassium;2-benzyl-2-tert-butylpropanedioate is CC(C)(C)C(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-benzyl-2-tert-butylpropanedioate?
The InChIKey is VBLXYQFTZBIFFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18O4.2K/c1-13(2,3)14(11(15)16,12(17)18)9-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,15,16)(H,17,18);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-benzyl-2-tert-butylpropanedioate?
dipotassium;2-benzyl-2-tert-butylpropanedioate has a molecular weight of 326.47 g/mol, XLogP of -6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-benzyl-2-tert-butylpropanedioate is sourced from PubChem (CID 139412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).