1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene

C12H23IO — CID 57191506

IUPAC1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESCCCCCC(C=CI)OC(C)(C)C
InChIInChI=1S/C12H23IO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyXZYGLJDHCFLBIK-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.70
Rot. Bonds6

About 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene

1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene (PubChem CID 57191506) has the molecular formula C12H23IO and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene.

Molecular Properties

Compound Name1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene
PubChem CID57191506
Molecular FormulaC12H23IO
Molecular Weight310.22 g/mol
Exact Mass310.08
IUPAC Name1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESCCCCCC(C=CI)OC(C)(C)C
InChIInChI=1S/C12H23IO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyXZYGLJDHCFLBIK-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The IUPAC name of 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene (CID 57191506) is 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene.
What is the SMILES notation for 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The canonical SMILES for 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene is CCCCCC(C=CI)OC(C)(C)C.
What is the InChIKey of 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The InChIKey is XZYGLJDHCFLBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO/c1-5-6-7-8-11(9-10-13)14-12(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene?
1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene has a molecular weight of 310.22 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[(2-methylpropan-2-yl)oxy]oct-1-ene is sourced from PubChem (CID 57191506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).