(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate

C13H15IO4 — CID 173055691

IUPAC(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1I)OC=O
InChIInChI=1S/C13H15IO4/c1-13(2,18-9-15)7-12(16)17-8-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3
InChIKeyWQZCCDCFSLTUCJ-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.68
Rot. Bonds6

About (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate

(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate (PubChem CID 173055691) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate.

Molecular Properties

Compound Name(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate
PubChem CID173055691
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1I)OC=O
InChIInChI=1S/C13H15IO4/c1-13(2,18-9-15)7-12(16)17-8-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3
InChIKeyWQZCCDCFSLTUCJ-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate?
The IUPAC name of (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate (CID 173055691) is (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate.
What is the SMILES notation for (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate?
The canonical SMILES for (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate is CC(C)(CC(=O)OCc1ccccc1I)OC=O.
What is the InChIKey of (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate?
The InChIKey is WQZCCDCFSLTUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-13(2,18-9-15)7-12(16)17-8-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate?
(2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate has a molecular weight of 362.16 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)methyl 3-formyloxy-3-methylbutanoate is sourced from PubChem (CID 173055691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).