2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane

C13H21IO3 — CID 134890065

IUPAC2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC1OC1CI
InChIInChI=1S/C13H21IO3/c1-10(8-11-12(9-14)17-11)5-7-16-13-4-2-3-6-15-13/h5,11-13H,2-4,6-9H2,1H3/b10-5+
InChIKeyNAJGUMWSYIJBDB-BJMVGYQFSA-N
MW352.21 g/mol
LogP3.07
Rot. Bonds6

About 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane

2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane (PubChem CID 134890065) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane
PubChem CID134890065
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Name2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC1OC1CI
InChIInChI=1S/C13H21IO3/c1-10(8-11-12(9-14)17-11)5-7-16-13-4-2-3-6-15-13/h5,11-13H,2-4,6-9H2,1H3/b10-5+
InChIKeyNAJGUMWSYIJBDB-BJMVGYQFSA-N
XLogP3.07
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane?
The IUPAC name of 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane (CID 134890065) is 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane is C/C(=C\COC1CCCCO1)CC1OC1CI.
What is the InChIKey of 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane?
The InChIKey is NAJGUMWSYIJBDB-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H21IO3/c1-10(8-11-12(9-14)17-11)5-7-16-13-4-2-3-6-15-13/h5,11-13H,2-4,6-9H2,1H3/b10-5+.
What are the key properties of 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane?
2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane has a molecular weight of 352.21 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane is sourced from PubChem (CID 134890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).