1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane

C25H50I2O2 — CID 58491994

IUPAC1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
SMILESCCCCCCCCCCOCC(CI)(CI)CCCCCCOCCCCC
InChIInChI=1S/C25H50I2O2/c1-3-5-7-8-9-10-12-17-21-29-24-25(22-26,23-27)18-14-11-13-16-20-28-19-15-6-4-2/h3-24H2,1-2H3
InChIKeyRZPGZJNLILMUFG-UHFFFAOYSA-N
MW636.48 g/mol
LogP9.16
Rot. Bonds24

About 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane

1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane (PubChem CID 58491994) has the molecular formula C25H50I2O2 and a molecular weight of 636.48 g/mol. Its IUPAC name is 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane.

Molecular Properties

Compound Name1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
PubChem CID58491994
Molecular FormulaC25H50I2O2
Molecular Weight636.48 g/mol
Exact Mass636.19
IUPAC Name1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
SMILESCCCCCCCCCCOCC(CI)(CI)CCCCCCOCCCCC
InChIInChI=1S/C25H50I2O2/c1-3-5-7-8-9-10-12-17-21-29-24-25(22-26,23-27)18-14-11-13-16-20-28-19-15-6-4-2/h3-24H2,1-2H3
InChIKeyRZPGZJNLILMUFG-UHFFFAOYSA-N
XLogP9.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
CID 58492003
[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
CID 161397678
2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
CID 58491992
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane?
The IUPAC name of 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane (CID 58491994) is 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane.
What is the SMILES notation for 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane?
The canonical SMILES for 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane is CCCCCCCCCCOCC(CI)(CI)CCCCCCOCCCCC.
What is the InChIKey of 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane?
The InChIKey is RZPGZJNLILMUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50I2O2/c1-3-5-7-8-9-10-12-17-21-29-24-25(22-26,23-27)18-14-11-13-16-20-28-19-15-6-4-2/h3-24H2,1-2H3.
What are the key properties of 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane?
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane has a molecular weight of 636.48 g/mol, XLogP of 9.16, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane is sourced from PubChem (CID 58491994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).