sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate

C12H12INaO4 — CID 59089620

IUPACsodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(C)c1OC(=O)CCI.[Na+]
InChIInChI=1S/C12H13IO4.Na/c1-7-5-9(12(15)16)6-8(2)11(7)17-10(14)3-4-13;/h5-6H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyIFVSYKRRDLQBQP-UHFFFAOYSA-M
MW370.12 g/mol
LogP-1.60
Rot. Bonds4

About sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate

sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate (PubChem CID 59089620) has the molecular formula C12H12INaO4 and a molecular weight of 370.12 g/mol. Its IUPAC name is sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate.

Molecular Properties

Compound Namesodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate
PubChem CID59089620
Molecular FormulaC12H12INaO4
Molecular Weight370.12 g/mol
Exact Mass369.97
IUPAC Namesodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(C)c1OC(=O)CCI.[Na+]
InChIInChI=1S/C12H13IO4.Na/c1-7-5-9(12(15)16)6-8(2)11(7)17-10(14)3-4-13;/h5-6H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyIFVSYKRRDLQBQP-UHFFFAOYSA-M
XLogP-1.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
CID 20582546
2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate
CID 23547451
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
CID 22358461
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
CID 173054160
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 118042629
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
CID 131751495

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate?
The IUPAC name of sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate (CID 59089620) is sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate.
What is the SMILES notation for sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate?
The canonical SMILES for sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate is Cc1cc(C(=O)[O-])cc(C)c1OC(=O)CCI.[Na+].
What is the InChIKey of sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate?
The InChIKey is IFVSYKRRDLQBQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13IO4.Na/c1-7-5-9(12(15)16)6-8(2)11(7)17-10(14)3-4-13;/h5-6H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate?
sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate has a molecular weight of 370.12 g/mol, XLogP of -1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-iodopropanoyloxy)-3,5-dimethylbenzoate is sourced from PubChem (CID 59089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).