2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc

C13H18O3Zn — CID 70405598

IUPAC2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.[Zn]
InChIInChI=1S/C13H18O3.Zn/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;/h5-8,14H,1-4H3,(H,15,16);
InChIKeyZIYAAPIXEOJQPI-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.33
Rot. Bonds3

About 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc

2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc (PubChem CID 70405598) has the molecular formula C13H18O3Zn and a molecular weight of 287.67 g/mol. Its IUPAC name is 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc.

Molecular Properties

Compound Name2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
PubChem CID70405598
Molecular FormulaC13H18O3Zn
Molecular Weight287.67 g/mol
Exact Mass286.05
IUPAC Name2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.[Zn]
InChIInChI=1S/C13H18O3.Zn/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;/h5-8,14H,1-4H3,(H,15,16);
InChIKeyZIYAAPIXEOJQPI-UHFFFAOYSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2-hydroxy-N-(1-hydroxyethyl)-3,5-di(propan-2-yl)benzamide
CID 21119514
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204
ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid
CID 159337764
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide
CID 39959722
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 42903540
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc?
The IUPAC name of 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc (CID 70405598) is 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc.
What is the SMILES notation for 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc?
The canonical SMILES for 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc is CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.[Zn].
What is the InChIKey of 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc?
The InChIKey is ZIYAAPIXEOJQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.Zn/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;/h5-8,14H,1-4H3,(H,15,16);.
What are the key properties of 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc?
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc has a molecular weight of 287.67 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc is sourced from PubChem (CID 70405598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).