(3-iodophenyl)methyl octyl carbonate

C16H23IO3 — CID 3042617

IUPAC(3-iodophenyl)methyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCc1cccc(I)c1
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-7-11-19-16(18)20-13-14-9-8-10-15(17)12-14/h8-10,12H,2-7,11,13H2,1H3
InChIKeyURZZTNWVBJWZGE-UHFFFAOYSA-N
MW390.26 g/mol
LogP5.30
Rot. Bonds9

About (3-iodophenyl)methyl octyl carbonate

(3-iodophenyl)methyl octyl carbonate (PubChem CID 3042617) has the molecular formula C16H23IO3 and a molecular weight of 390.26 g/mol. Its IUPAC name is (3-iodophenyl)methyl octyl carbonate.

Molecular Properties

Compound Name(3-iodophenyl)methyl octyl carbonate
PubChem CID3042617
Molecular FormulaC16H23IO3
Molecular Weight390.26 g/mol
Exact Mass390.07
IUPAC Name(3-iodophenyl)methyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCc1cccc(I)c1
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-7-11-19-16(18)20-13-14-9-8-10-15(17)12-14/h8-10,12H,2-7,11,13H2,1H3
InChIKeyURZZTNWVBJWZGE-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.26
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)methyl octyl carbonate?
The IUPAC name of (3-iodophenyl)methyl octyl carbonate (CID 3042617) is (3-iodophenyl)methyl octyl carbonate.
What is the SMILES notation for (3-iodophenyl)methyl octyl carbonate?
The canonical SMILES for (3-iodophenyl)methyl octyl carbonate is CCCCCCCCOC(=O)OCc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl)methyl octyl carbonate?
The InChIKey is URZZTNWVBJWZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO3/c1-2-3-4-5-6-7-11-19-16(18)20-13-14-9-8-10-15(17)12-14/h8-10,12H,2-7,11,13H2,1H3.
What are the key properties of (3-iodophenyl)methyl octyl carbonate?
(3-iodophenyl)methyl octyl carbonate has a molecular weight of 390.26 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)methyl octyl carbonate is sourced from PubChem (CID 3042617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).