decyl (4-iodophenyl)methyl carbonate

C18H27IO3 — CID 3042613

IUPACdecyl (4-iodophenyl)methyl carbonate
SMILESCCCCCCCCCCOC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C18H27IO3/c1-2-3-4-5-6-7-8-9-14-21-18(20)22-15-16-10-12-17(19)13-11-16/h10-13H,2-9,14-15H2,1H3
InChIKeyPZIZWKOZHBXURL-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.09
Rot. Bonds11

About decyl (4-iodophenyl)methyl carbonate

decyl (4-iodophenyl)methyl carbonate (PubChem CID 3042613) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is decyl (4-iodophenyl)methyl carbonate.

Molecular Properties

Compound Namedecyl (4-iodophenyl)methyl carbonate
PubChem CID3042613
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Namedecyl (4-iodophenyl)methyl carbonate
SMILESCCCCCCCCCCOC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C18H27IO3/c1-2-3-4-5-6-7-8-9-14-21-18(20)22-15-16-10-12-17(19)13-11-16/h10-13H,2-9,14-15H2,1H3
InChIKeyPZIZWKOZHBXURL-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.09
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 decyl (4-iodophenyl)methyl carbonate?
The IUPAC name of decyl (4-iodophenyl)methyl carbonate (CID 3042613) is decyl (4-iodophenyl)methyl carbonate.
What is the SMILES notation for decyl (4-iodophenyl)methyl carbonate?
The canonical SMILES for decyl (4-iodophenyl)methyl carbonate is CCCCCCCCCCOC(=O)OCc1ccc(I)cc1.
What is the InChIKey of decyl (4-iodophenyl)methyl carbonate?
The InChIKey is PZIZWKOZHBXURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO3/c1-2-3-4-5-6-7-8-9-14-21-18(20)22-15-16-10-12-17(19)13-11-16/h10-13H,2-9,14-15H2,1H3.
What are the key properties of decyl (4-iodophenyl)methyl carbonate?
decyl (4-iodophenyl)methyl carbonate has a molecular weight of 418.32 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (4-iodophenyl)methyl carbonate is sourced from PubChem (CID 3042613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).