6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane

C12H21IO — CID 134934857

IUPAC6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane
SMILESCC(C)CCC12CCCCC(I)C1O2
InChIInChI=1S/C12H21IO/c1-9(2)6-8-12-7-4-3-5-10(13)11(12)14-12/h9-11H,3-8H2,1-2H3
InChIKeyQWEQVRLIVLLYDX-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.94
Rot. Bonds3

About 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane

6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane (PubChem CID 134934857) has the molecular formula C12H21IO and a molecular weight of 308.20 g/mol. Its IUPAC name is 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane
PubChem CID134934857
Molecular FormulaC12H21IO
Molecular Weight308.20 g/mol
Exact Mass308.06
IUPAC Name6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane
SMILESCC(C)CCC12CCCCC(I)C1O2
InChIInChI=1S/C12H21IO/c1-9(2)6-8-12-7-4-3-5-10(13)11(12)14-12/h9-11H,3-8H2,1-2H3
InChIKeyQWEQVRLIVLLYDX-UHFFFAOYSA-N
XLogP3.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.94
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane?
The IUPAC name of 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane (CID 134934857) is 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane is CC(C)CCC12CCCCC(I)C1O2.
What is the InChIKey of 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane?
The InChIKey is QWEQVRLIVLLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO/c1-9(2)6-8-12-7-4-3-5-10(13)11(12)14-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane?
6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane has a molecular weight of 308.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 134934857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).