1-iodo-3-methoxy-3-methylbutane

C6H13IO — CID 22236489

IUPAC1-iodo-3-methoxy-3-methylbutane
SMILESCOC(C)(C)CCI
InChIInChI=1S/C6H13IO/c1-6(2,8-3)4-5-7/h4-5H2,1-3H3
InChIKeyMOGXVABFPCDCGC-UHFFFAOYSA-N
MW228.07 g/mol
LogP2.24
Rot. Bonds3

About 1-iodo-3-methoxy-3-methylbutane

1-iodo-3-methoxy-3-methylbutane (PubChem CID 22236489) has the molecular formula C6H13IO and a molecular weight of 228.07 g/mol. Its IUPAC name is 1-iodo-3-methoxy-3-methylbutane.

Molecular Properties

Compound Name1-iodo-3-methoxy-3-methylbutane
PubChem CID22236489
Molecular FormulaC6H13IO
Molecular Weight228.07 g/mol
Exact Mass228.00
IUPAC Name1-iodo-3-methoxy-3-methylbutane
SMILESCOC(C)(C)CCI
InChIInChI=1S/C6H13IO/c1-6(2,8-3)4-5-7/h4-5H2,1-3H3
InChIKeyMOGXVABFPCDCGC-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-iodo-3-methoxy-3-methylbutane?
The IUPAC name of 1-iodo-3-methoxy-3-methylbutane (CID 22236489) is 1-iodo-3-methoxy-3-methylbutane.
What is the SMILES notation for 1-iodo-3-methoxy-3-methylbutane?
The canonical SMILES for 1-iodo-3-methoxy-3-methylbutane is COC(C)(C)CCI.
What is the InChIKey of 1-iodo-3-methoxy-3-methylbutane?
The InChIKey is MOGXVABFPCDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO/c1-6(2,8-3)4-5-7/h4-5H2,1-3H3.
What are the key properties of 1-iodo-3-methoxy-3-methylbutane?
1-iodo-3-methoxy-3-methylbutane has a molecular weight of 228.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methoxy-3-methylbutane is sourced from PubChem (CID 22236489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).