acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate

C13H17IO5 — CID 175235485

IUPACacetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate
SMILESCC(=O)O.COCc1cccc(C)c1OC(=O)CI
InChIInChI=1S/C11H13IO3.C2H4O2/c1-8-4-3-5-9(7-14-2)11(8)15-10(13)6-12;1-2(3)4/h3-5H,6-7H2,1-2H3;1H3,(H,3,4)
InChIKeyHTQIQIRIFIKMSE-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.57
Rot. Bonds4

About acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate

acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate (PubChem CID 175235485) has the molecular formula C13H17IO5 and a molecular weight of 380.18 g/mol. Its IUPAC name is acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate.

Molecular Properties

Compound Nameacetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate
PubChem CID175235485
Molecular FormulaC13H17IO5
Molecular Weight380.18 g/mol
Exact Mass380.01
IUPAC Nameacetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate
SMILESCC(=O)O.COCc1cccc(C)c1OC(=O)CI
InChIInChI=1S/C11H13IO3.C2H4O2/c1-8-4-3-5-9(7-14-2)11(8)15-10(13)6-12;1-2(3)4/h3-5H,6-7H2,1-2H3;1H3,(H,3,4)
InChIKeyHTQIQIRIFIKMSE-UHFFFAOYSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate?
The IUPAC name of acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate (CID 175235485) is acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate.
What is the SMILES notation for acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate?
The canonical SMILES for acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate is CC(=O)O.COCc1cccc(C)c1OC(=O)CI.
What is the InChIKey of acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate?
The InChIKey is HTQIQIRIFIKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3.C2H4O2/c1-8-4-3-5-9(7-14-2)11(8)15-10(13)6-12;1-2(3)4/h3-5H,6-7H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate?
acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate has a molecular weight of 380.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-(methoxymethyl)-6-methylphenyl] 2-iodoacetate is sourced from PubChem (CID 175235485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).