2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane

C14H27IO2 — CID 14280467

IUPAC2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane
SMILESCCCC(C)C(OC1CCCCO1)C(C)CI
InChIInChI=1S/C14H27IO2/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h11-14H,4-10H2,1-3H3
InChIKeySOVONWWPFPNDFK-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.41
Rot. Bonds7

About 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane

2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane (PubChem CID 14280467) has the molecular formula C14H27IO2 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane.

Molecular Properties

Compound Name2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane
PubChem CID14280467
Molecular FormulaC14H27IO2
Molecular Weight354.27 g/mol
Exact Mass354.11
IUPAC Name2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane
SMILESCCCC(C)C(OC1CCCCO1)C(C)CI
InChIInChI=1S/C14H27IO2/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h11-14H,4-10H2,1-3H3
InChIKeySOVONWWPFPNDFK-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane?
The IUPAC name of 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane (CID 14280467) is 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane.
What is the SMILES notation for 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane?
The canonical SMILES for 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane is CCCC(C)C(OC1CCCCO1)C(C)CI.
What is the InChIKey of 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane?
The InChIKey is SOVONWWPFPNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27IO2/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane?
2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane has a molecular weight of 354.27 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodo-2,4-dimethylheptan-3-yl)oxyoxane is sourced from PubChem (CID 14280467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).