6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane

C30H60I2O4 — CID 175312595

IUPAC6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane
SMILESCCCCCOC(CCCCCI)(OCCCCC)C(CCCCCI)(OCCCC)OCCCC
InChIInChI=1S/C30H60I2O4/c1-5-9-19-27-35-30(22-16-14-18-24-32,36-28-20-10-6-2)29(33-25-11-7-3,34-26-12-8-4)21-15-13-17-23-31/h5-28H2,1-4H3
InChIKeyVMLHICVGJMJIJD-UHFFFAOYSA-N
MW738.61 g/mol
LogP10.42
Rot. Bonds29

About 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane

6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane (PubChem CID 175312595) has the molecular formula C30H60I2O4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane.

Molecular Properties

Compound Name6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane
PubChem CID175312595
Molecular FormulaC30H60I2O4
Molecular Weight738.61 g/mol
Exact Mass738.26
IUPAC Name6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane
SMILESCCCCCOC(CCCCCI)(OCCCCC)C(CCCCCI)(OCCCC)OCCCC
InChIInChI=1S/C30H60I2O4/c1-5-9-19-27-35-30(22-16-14-18-24-32,36-28-20-10-6-2)29(33-25-11-7-3,34-26-12-8-4)21-15-13-17-23-31/h5-28H2,1-4H3
InChIKeyVMLHICVGJMJIJD-UHFFFAOYSA-N
XLogP10.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1-iodotetradecane;phosphane
CID 88696051
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CID 87956638
1-(3-iodopropoxy)dodecane
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1-decoxydecane-1,1-diamine
CID 87410137
magnesium;hydride;1-iodooctane
CID 173319827
1,1,1,2,2-pentafluoro-8-iodooctane;1,1,1,2,2-pentafluorononane
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Frequently Asked Questions

What is the IUPAC name of 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane?
The IUPAC name of 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane (CID 175312595) is 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane.
What is the SMILES notation for 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane?
The canonical SMILES for 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane is CCCCCOC(CCCCCI)(OCCCCC)C(CCCCCI)(OCCCC)OCCCC.
What is the InChIKey of 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane?
The InChIKey is VMLHICVGJMJIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60I2O4/c1-5-9-19-27-35-30(22-16-14-18-24-32,36-28-20-10-6-2)29(33-25-11-7-3,34-26-12-8-4)21-15-13-17-23-31/h5-28H2,1-4H3.
What are the key properties of 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane?
6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane has a molecular weight of 738.61 g/mol, XLogP of 10.42, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane is sourced from PubChem (CID 175312595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).