(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate

C11H22O6 — CID 151373668

IUPAC(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate
SMILESCCCOC(CCCOC(=O)O)(OC)OCC
InChIInChI=1S/C11H22O6/c1-4-8-17-11(14-3,16-5-2)7-6-9-15-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyOQYWDFBHDGCICA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.22
Rot. Bonds10

About (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate

(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate (PubChem CID 151373668) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate
PubChem CID151373668
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate
SMILESCCCOC(CCCOC(=O)O)(OC)OCC
InChIInChI=1S/C11H22O6/c1-4-8-17-11(14-3,16-5-2)7-6-9-15-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyOQYWDFBHDGCICA-UHFFFAOYSA-N
XLogP2.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

calcium;butyl hydrogen carbonate;hydride
CID 173385932
butyl hydrogen carbonate
CID 157271096
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463
disodium;butyl hydrogen carbonate;hydride
CID 174632839
(3-ethoxy-3-methylpentyl) hydrogen carbonate
CID 161219559
azane;nonyl hydrogen carbonate
CID 175306231
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
CID 159910135
ethyl 5,5,5-triethoxypentanoate
CID 14860744

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate?
The IUPAC name of (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate (CID 151373668) is (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate.
What is the SMILES notation for (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate?
The canonical SMILES for (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate is CCCOC(CCCOC(=O)O)(OC)OCC.
What is the InChIKey of (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate?
The InChIKey is OQYWDFBHDGCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6/c1-4-8-17-11(14-3,16-5-2)7-6-9-15-10(12)13/h4-9H2,1-3H3,(H,12,13).
What are the key properties of (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate?
(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate has a molecular weight of 250.29 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate is sourced from PubChem (CID 151373668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).