methyl 6-iodo-4-methylhexanoate

C8H15IO2 — CID 142763574

IUPACmethyl 6-iodo-4-methylhexanoate
SMILESCOC(=O)CCC(C)CCI
InChIInChI=1S/C8H15IO2/c1-7(5-6-9)3-4-8(10)11-2/h7H,3-6H2,1-2H3
InChIKeyMEEZIWXDBMQZHG-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.40
Rot. Bonds5

About methyl 6-iodo-4-methylhexanoate

methyl 6-iodo-4-methylhexanoate (PubChem CID 142763574) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is methyl 6-iodo-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-iodo-4-methylhexanoate
PubChem CID142763574
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Namemethyl 6-iodo-4-methylhexanoate
SMILESCOC(=O)CCC(C)CCI
InChIInChI=1S/C8H15IO2/c1-7(5-6-9)3-4-8(10)11-2/h7H,3-6H2,1-2H3
InChIKeyMEEZIWXDBMQZHG-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-iodo-4-methylhexanoate?
The IUPAC name of methyl 6-iodo-4-methylhexanoate (CID 142763574) is methyl 6-iodo-4-methylhexanoate.
What is the SMILES notation for methyl 6-iodo-4-methylhexanoate?
The canonical SMILES for methyl 6-iodo-4-methylhexanoate is COC(=O)CCC(C)CCI.
What is the InChIKey of methyl 6-iodo-4-methylhexanoate?
The InChIKey is MEEZIWXDBMQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-7(5-6-9)3-4-8(10)11-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 6-iodo-4-methylhexanoate?
methyl 6-iodo-4-methylhexanoate has a molecular weight of 270.11 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodo-4-methylhexanoate is sourced from PubChem (CID 142763574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).