[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate

C21H42O6 — CID 151730310

IUPAC[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate
SMILESCCCCCOC(CCCCCOC(=O)OC)(OCCCC)OCC(C)C
InChIInChI=1S/C21H42O6/c1-6-8-12-17-26-21(25-16-9-7-2,27-18-19(3)4)14-11-10-13-15-24-20(22)23-5/h19H,6-18H2,1-5H3
InChIKeyRKKPJZGMAZWCOS-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.68
Rot. Bonds18

About [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate

[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate (PubChem CID 151730310) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate.

Molecular Properties

Compound Name[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate
PubChem CID151730310
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate
SMILESCCCCCOC(CCCCCOC(=O)OC)(OCCCC)OCC(C)C
InChIInChI=1S/C21H42O6/c1-6-8-12-17-26-21(25-16-9-7-2,27-18-19(3)4)14-11-10-13-15-24-20(22)23-5/h19H,6-18H2,1-5H3
InChIKeyRKKPJZGMAZWCOS-UHFFFAOYSA-N
XLogP5.68
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl tetradecyl carbonate
CID 118914581
2-methylpropyl pentyl carbonate;propane
CID 159689865
6-methoxycarbonyloxyhexyl methyl carbonate
CID 20656357
7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate?
The IUPAC name of [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate (CID 151730310) is [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate.
What is the SMILES notation for [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate?
The canonical SMILES for [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate is CCCCCOC(CCCCCOC(=O)OC)(OCCCC)OCC(C)C.
What is the InChIKey of [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate?
The InChIKey is RKKPJZGMAZWCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6/c1-6-8-12-17-26-21(25-16-9-7-2,27-18-19(3)4)14-11-10-13-15-24-20(22)23-5/h19H,6-18H2,1-5H3.
What are the key properties of [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate?
[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate has a molecular weight of 390.56 g/mol, XLogP of 5.68, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate is sourced from PubChem (CID 151730310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).