chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate

C26H38CrO7 — CID 11979740

IUPACchromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.O.[Cr]
InChIInChI=1S/2C13H18O3.Cr.H2O/c2*1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;;/h2*5-8,14H,1-4H3,(H,15,16);;1H2
InChIKeyVCHBOQYQPLQTBI-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.85
Rot. Bonds6

About chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate

chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate (PubChem CID 11979740) has the molecular formula C26H38CrO7 and a molecular weight of 514.58 g/mol. Its IUPAC name is chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate.

Molecular Properties

Compound Namechromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
PubChem CID11979740
Molecular FormulaC26H38CrO7
Molecular Weight514.58 g/mol
Exact Mass514.20
IUPAC Namechromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.O.[Cr]
InChIInChI=1S/2C13H18O3.Cr.H2O/c2*1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;;/h2*5-8,14H,1-4H3,(H,15,16);;1H2
InChIKeyVCHBOQYQPLQTBI-UHFFFAOYSA-N
XLogP5.85
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
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
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide
CID 39959722
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
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 chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate?
The IUPAC name of chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate (CID 11979740) is chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate.
What is the SMILES notation for chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate?
The canonical SMILES for chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate is CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.O.[Cr].
What is the InChIKey of chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate?
The InChIKey is VCHBOQYQPLQTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O3.Cr.H2O/c2*1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;;/h2*5-8,14H,1-4H3,(H,15,16);;1H2.
What are the key properties of chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate?
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate has a molecular weight of 514.58 g/mol, XLogP of 5.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate is sourced from PubChem (CID 11979740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).