2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate

C16H21IO4 — CID 23502266

IUPAC2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(I)ccc1C(=O)OCCCC(C)C
InChIInChI=1S/C16H21IO4/c1-4-20-16(19)14-10-12(17)7-8-13(14)15(18)21-9-5-6-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyNXHGGOALLSPSII-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.06
Rot. Bonds7

About 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate

2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate (PubChem CID 23502266) has the molecular formula C16H21IO4 and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
PubChem CID23502266
Molecular FormulaC16H21IO4
Molecular Weight404.24 g/mol
Exact Mass404.05
IUPAC Name2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(I)ccc1C(=O)OCCCC(C)C
InChIInChI=1S/C16H21IO4/c1-4-20-16(19)14-10-12(17)7-8-13(14)15(18)21-9-5-6-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyNXHGGOALLSPSII-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate (CID 23502266) is 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate is CCOC(=O)c1cc(I)ccc1C(=O)OCCCC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate?
The InChIKey is NXHGGOALLSPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO4/c1-4-20-16(19)14-10-12(17)7-8-13(14)15(18)21-9-5-6-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate?
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate has a molecular weight of 404.24 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).