bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate

C20H29IO6 — CID 125479234

IUPACbis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(I)cc1C(=O)OCCOCCCC
InChIInChI=1S/C20H29IO6/c1-3-5-9-24-11-13-26-19(22)17-8-7-16(21)15-18(17)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyRBOXEVYHBQVKJK-UHFFFAOYSA-N
MW492.35 g/mol
LogP4.24
Rot. Bonds14

About bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate

bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate (PubChem CID 125479234) has the molecular formula C20H29IO6 and a molecular weight of 492.35 g/mol. Its IUPAC name is bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
PubChem CID125479234
Molecular FormulaC20H29IO6
Molecular Weight492.35 g/mol
Exact Mass492.10
IUPAC Namebis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(I)cc1C(=O)OCCOCCCC
InChIInChI=1S/C20H29IO6/c1-3-5-9-24-11-13-26-19(22)17-8-7-16(21)15-18(17)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyRBOXEVYHBQVKJK-UHFFFAOYSA-N
XLogP4.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
1-O-(2-butoxyethyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735685
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
butyl 4-bromo-2-iodobenzoate
CID 177237835
2-butoxyethyl 3-aminonaphthalene-2-carboxylate
CID 61302466
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate (CID 125479234) is bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate is CCCCOCCOC(=O)c1ccc(I)cc1C(=O)OCCOCCCC.
What is the InChIKey of bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate?
The InChIKey is RBOXEVYHBQVKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO6/c1-3-5-9-24-11-13-26-19(22)17-8-7-16(21)15-18(17)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate?
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate has a molecular weight of 492.35 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate is sourced from PubChem (CID 125479234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).