1-heptan-4-yloxy-9-iodo-5-propyldodecane

C22H45IO — CID 118248778

IUPAC1-heptan-4-yloxy-9-iodo-5-propyldodecane
SMILESCCCC(I)CCCC(CCC)CCCCOC(CCC)CCC
InChIInChI=1S/C22H45IO/c1-5-12-20(17-11-18-21(23)13-6-2)16-9-10-19-24-22(14-7-3)15-8-4/h20-22H,5-19H2,1-4H3
InChIKeyVCLRJEVVFBSFCS-UHFFFAOYSA-N
MW452.51 g/mol
LogP8.33
Rot. Bonds18

About 1-heptan-4-yloxy-9-iodo-5-propyldodecane

1-heptan-4-yloxy-9-iodo-5-propyldodecane (PubChem CID 118248778) has the molecular formula C22H45IO and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-heptan-4-yloxy-9-iodo-5-propyldodecane.

Molecular Properties

Compound Name1-heptan-4-yloxy-9-iodo-5-propyldodecane
PubChem CID118248778
Molecular FormulaC22H45IO
Molecular Weight452.51 g/mol
Exact Mass452.25
IUPAC Name1-heptan-4-yloxy-9-iodo-5-propyldodecane
SMILESCCCC(I)CCCC(CCC)CCCCOC(CCC)CCC
InChIInChI=1S/C22H45IO/c1-5-12-20(17-11-18-21(23)13-6-2)16-9-10-19-24-22(14-7-3)15-8-4/h20-22H,5-19H2,1-4H3
InChIKeyVCLRJEVVFBSFCS-UHFFFAOYSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-heptan-4-yloxy-9-iodo-5-propyldodecane?
The IUPAC name of 1-heptan-4-yloxy-9-iodo-5-propyldodecane (CID 118248778) is 1-heptan-4-yloxy-9-iodo-5-propyldodecane.
What is the SMILES notation for 1-heptan-4-yloxy-9-iodo-5-propyldodecane?
The canonical SMILES for 1-heptan-4-yloxy-9-iodo-5-propyldodecane is CCCC(I)CCCC(CCC)CCCCOC(CCC)CCC.
What is the InChIKey of 1-heptan-4-yloxy-9-iodo-5-propyldodecane?
The InChIKey is VCLRJEVVFBSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45IO/c1-5-12-20(17-11-18-21(23)13-6-2)16-9-10-19-24-22(14-7-3)15-8-4/h20-22H,5-19H2,1-4H3.
What are the key properties of 1-heptan-4-yloxy-9-iodo-5-propyldodecane?
1-heptan-4-yloxy-9-iodo-5-propyldodecane has a molecular weight of 452.51 g/mol, XLogP of 8.33, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yloxy-9-iodo-5-propyldodecane is sourced from PubChem (CID 118248778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).