3-iodo-2-methoxyoxepane

C7H13IO2 — CID 10923127

IUPAC3-iodo-2-methoxyoxepane
SMILESCOC1OCCCCC1I
InChIInChI=1S/C7H13IO2/c1-9-7-6(8)4-2-3-5-10-7/h6-7H,2-5H2,1H3
InChIKeyHJBCDGIBRQKQMR-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.96
Rot. Bonds1

About 3-iodo-2-methoxyoxepane

3-iodo-2-methoxyoxepane (PubChem CID 10923127) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 3-iodo-2-methoxyoxepane.

Molecular Properties

Compound Name3-iodo-2-methoxyoxepane
PubChem CID10923127
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name3-iodo-2-methoxyoxepane
SMILESCOC1OCCCCC1I
InChIInChI=1S/C7H13IO2/c1-9-7-6(8)4-2-3-5-10-7/h6-7H,2-5H2,1H3
InChIKeyHJBCDGIBRQKQMR-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.96
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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Related Compounds

(2R,13Z)-3-iodo-2-methoxy-1-oxacyclopentadec-13-ene
CID 101060076
2-methoxy-3-(2-methoxyoxan-3-yl)oxane
CID 575050
2-methoxyoxepane
CID 24974084
2-(dimethoxymethyl)oxane
CID 101048405
(3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
CID 135073352
3-methyl-2-sulfanyloxyoxepane
CID 146614559
(3R)-2-methoxyoxolan-3-amine
CID 121422095
2-methoxy-3-nitrooxane
CID 175828059
2-[2-methoxy-1-(oxiran-2-yl)ethoxy]oxane
CID 177274035
ethane;formaldehyde;methane;2-methoxyoxane
CID 161263277
(2R,3R,4R)-2-methoxyoxane-3,4-diol
CID 101075515
(2S,3R,4R)-2-methoxyoxane-3,4-diol
CID 130918320

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methoxyoxepane?
The IUPAC name of 3-iodo-2-methoxyoxepane (CID 10923127) is 3-iodo-2-methoxyoxepane.
What is the SMILES notation for 3-iodo-2-methoxyoxepane?
The canonical SMILES for 3-iodo-2-methoxyoxepane is COC1OCCCCC1I.
What is the InChIKey of 3-iodo-2-methoxyoxepane?
The InChIKey is HJBCDGIBRQKQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-9-7-6(8)4-2-3-5-10-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-iodo-2-methoxyoxepane?
3-iodo-2-methoxyoxepane has a molecular weight of 256.08 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methoxyoxepane is sourced from PubChem (CID 10923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).