sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide

C25H29I2NaO5 — CID 162087241

IUPACsodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
SMILESCOC(=O)c1cc(I)c(C2CCC2)cc1C.Cc1cc(C2CCC2)c(I)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C13H15IO2.C12H13IO2.Na.H2O/c1-8-6-11(9-4-3-5-9)12(14)7-10(8)13(15)16-2;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyZDCZPOHYJATMMF-UHFFFAOYSA-M
MW686.30 g/mol
LogP4.05
Rot. Bonds4

About sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide

sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide (PubChem CID 162087241) has the molecular formula C25H29I2NaO5 and a molecular weight of 686.30 g/mol. Its IUPAC name is sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide.

Molecular Properties

Compound Namesodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
PubChem CID162087241
Molecular FormulaC25H29I2NaO5
Molecular Weight686.30 g/mol
Exact Mass686.00
IUPAC Namesodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
SMILESCOC(=O)c1cc(I)c(C2CCC2)cc1C.Cc1cc(C2CCC2)c(I)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C13H15IO2.C12H13IO2.Na.H2O/c1-8-6-11(9-4-3-5-9)12(14)7-10(8)13(15)16-2;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyZDCZPOHYJATMMF-UHFFFAOYSA-M
XLogP4.05
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
CID 158147651
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
CID 123534129
5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid
CID 10708533
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
CID 126514802
methyl 2-cyclobutyl-3-iodobenzoate
CID 175864444
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate
CID 162132974
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828

Frequently Asked Questions

What is the IUPAC name of sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide?
The IUPAC name of sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide (CID 162087241) is sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide.
What is the SMILES notation for sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide?
The canonical SMILES for sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide is COC(=O)c1cc(I)c(C2CCC2)cc1C.Cc1cc(C2CCC2)c(I)cc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide?
The InChIKey is ZDCZPOHYJATMMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15IO2.C12H13IO2.Na.H2O/c1-8-6-11(9-4-3-5-9)12(14)7-10(8)13(15)16-2;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide?
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide has a molecular weight of 686.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide is sourced from PubChem (CID 162087241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).