(4-carboniodidoylphenyl) 3-methylbutyl carbonate

C13H15IO4 — CID 58041640

IUPAC(4-carboniodidoylphenyl) 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)Oc1ccc(C(=O)I)cc1
InChIInChI=1S/C13H15IO4/c1-9(2)7-8-17-13(16)18-11-5-3-10(4-6-11)12(14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyFGXLWUNHIIASGU-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.82
Rot. Bonds5

About (4-carboniodidoylphenyl) 3-methylbutyl carbonate

(4-carboniodidoylphenyl) 3-methylbutyl carbonate (PubChem CID 58041640) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is (4-carboniodidoylphenyl) 3-methylbutyl carbonate.

Molecular Properties

Compound Name(4-carboniodidoylphenyl) 3-methylbutyl carbonate
PubChem CID58041640
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name(4-carboniodidoylphenyl) 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)Oc1ccc(C(=O)I)cc1
InChIInChI=1S/C13H15IO4/c1-9(2)7-8-17-13(16)18-11-5-3-10(4-6-11)12(14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyFGXLWUNHIIASGU-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carboniodidoylphenyl) 3-methylbutyl carbonate?
The IUPAC name of (4-carboniodidoylphenyl) 3-methylbutyl carbonate (CID 58041640) is (4-carboniodidoylphenyl) 3-methylbutyl carbonate.
What is the SMILES notation for (4-carboniodidoylphenyl) 3-methylbutyl carbonate?
The canonical SMILES for (4-carboniodidoylphenyl) 3-methylbutyl carbonate is CC(C)CCOC(=O)Oc1ccc(C(=O)I)cc1.
What is the InChIKey of (4-carboniodidoylphenyl) 3-methylbutyl carbonate?
The InChIKey is FGXLWUNHIIASGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-9(2)7-8-17-13(16)18-11-5-3-10(4-6-11)12(14)15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of (4-carboniodidoylphenyl) 3-methylbutyl carbonate?
(4-carboniodidoylphenyl) 3-methylbutyl carbonate has a molecular weight of 362.16 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboniodidoylphenyl) 3-methylbutyl carbonate is sourced from PubChem (CID 58041640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).