[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury

C14H17HgO4 — CID 153400800

IUPAC[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[Hg])c1
InChIInChI=1S/C14H17O4.Hg/c1-9-5-10(2)13(11(6-9)18-8-15)14(3,4)7-12(16)17;/h5-6H,7H2,1-4H3,(H,16,17);
InChIKeyBNVJBVFNFFKSJO-UHFFFAOYSA-N
MW449.88 g/mol
LogP3.10
Rot. Bonds4

About [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury

[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury (PubChem CID 153400800) has the molecular formula C14H17HgO4 and a molecular weight of 449.88 g/mol. Its IUPAC name is [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury.

Molecular Properties

Compound Name[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
PubChem CID153400800
Molecular FormulaC14H17HgO4
Molecular Weight449.88 g/mol
Exact Mass451.08
IUPAC Name[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[Hg])c1
InChIInChI=1S/C14H17O4.Hg/c1-9-5-10(2)13(11(6-9)18-8-15)14(3,4)7-12(16)17;/h5-6H,7H2,1-4H3,(H,16,17);
InChIKeyBNVJBVFNFFKSJO-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
CID 10789852
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339

Frequently Asked Questions

What is the IUPAC name of [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury?
The IUPAC name of [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury (CID 153400800) is [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury.
What is the SMILES notation for [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury?
The canonical SMILES for [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[Hg])c1.
What is the InChIKey of [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury?
The InChIKey is BNVJBVFNFFKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O4.Hg/c1-9-5-10(2)13(11(6-9)18-8-15)14(3,4)7-12(16)17;/h5-6H,7H2,1-4H3,(H,16,17);.
What are the key properties of [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury?
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury has a molecular weight of 449.88 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury is sourced from PubChem (CID 153400800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).