1-iodo-4-(tributoxymethyl)dodec-2-ene

C25H49IO3 — CID 150616495

IUPAC1-iodo-4-(tributoxymethyl)dodec-2-ene
SMILESCCCCCCCCC(C=CCI)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C25H49IO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h17,19,24H,5-16,18,20-23H2,1-4H3
InChIKeyIUZOGNDVDNSHTG-UHFFFAOYSA-N
MW524.57 g/mol
LogP8.45
Rot. Bonds22

About 1-iodo-4-(tributoxymethyl)dodec-2-ene

1-iodo-4-(tributoxymethyl)dodec-2-ene (PubChem CID 150616495) has the molecular formula C25H49IO3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-iodo-4-(tributoxymethyl)dodec-2-ene.

Molecular Properties

Compound Name1-iodo-4-(tributoxymethyl)dodec-2-ene
PubChem CID150616495
Molecular FormulaC25H49IO3
Molecular Weight524.57 g/mol
Exact Mass524.27
IUPAC Name1-iodo-4-(tributoxymethyl)dodec-2-ene
SMILESCCCCCCCCC(C=CCI)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C25H49IO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h17,19,24H,5-16,18,20-23H2,1-4H3
InChIKeyIUZOGNDVDNSHTG-UHFFFAOYSA-N
XLogP8.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(tributoxymethyl)undec-1-ene
CID 150329897
1-chloro-4-(triethoxymethyl)dodec-2-ene
CID 151976903
3-[tris(3-methoxypropoxy)methyl]undec-1-ene
CID 151233994
3-[dihexoxy(methoxy)methyl]undec-1-ene
CID 151120390
7-[tri(propan-2-yloxy)methyl]pentadec-5-ene
CID 150643499
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
4-[ethoxy(dimethoxy)methyl]dodec-2-ene
CID 158734367
11-(tributoxymethyl)nonadec-1-ene
CID 151298820
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
1-prop-1-enoxy-4-(tributoxymethyl)dodecane
CID 150147229
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(tributoxymethyl)dodec-2-ene?
The IUPAC name of 1-iodo-4-(tributoxymethyl)dodec-2-ene (CID 150616495) is 1-iodo-4-(tributoxymethyl)dodec-2-ene.
What is the SMILES notation for 1-iodo-4-(tributoxymethyl)dodec-2-ene?
The canonical SMILES for 1-iodo-4-(tributoxymethyl)dodec-2-ene is CCCCCCCCC(C=CCI)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1-iodo-4-(tributoxymethyl)dodec-2-ene?
The InChIKey is IUZOGNDVDNSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49IO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h17,19,24H,5-16,18,20-23H2,1-4H3.
What are the key properties of 1-iodo-4-(tributoxymethyl)dodec-2-ene?
1-iodo-4-(tributoxymethyl)dodec-2-ene has a molecular weight of 524.57 g/mol, XLogP of 8.45, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(tributoxymethyl)dodec-2-ene is sourced from PubChem (CID 150616495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).