3-ethoxyoctyl hydrogen carbonate

C11H22O4 — CID 139923205

IUPAC3-ethoxyoctyl hydrogen carbonate
SMILESCCCCCC(CCOC(=O)O)OCC
InChIInChI=1S/C11H22O4/c1-3-5-6-7-10(14-4-2)8-9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyJMYFJKWNHRTTQC-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.06
Rot. Bonds9

About 3-ethoxyoctyl hydrogen carbonate

3-ethoxyoctyl hydrogen carbonate (PubChem CID 139923205) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-ethoxyoctyl hydrogen carbonate.

Molecular Properties

Compound Name3-ethoxyoctyl hydrogen carbonate
PubChem CID139923205
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name3-ethoxyoctyl hydrogen carbonate
SMILESCCCCCC(CCOC(=O)O)OCC
InChIInChI=1S/C11H22O4/c1-3-5-6-7-10(14-4-2)8-9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyJMYFJKWNHRTTQC-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyoctyl hydrogen carbonate
CID 139923121
3-ethoxypentyl hydrogen carbonate
CID 139923320
3-(2-methoxybutoxy)nonyl hydrogen carbonate
CID 87841171
9-ethoxyoctadecane
CID 87148376
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
CID 139923295
5-ethoxynonane
CID 91187482
4-ethoxydodecane;sulfuric acid
CID 87841741
4-ethoxytridecan-2-one
CID 89225856
ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
CID 138729147
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324

Frequently Asked Questions

What is the IUPAC name of 3-ethoxyoctyl hydrogen carbonate?
The IUPAC name of 3-ethoxyoctyl hydrogen carbonate (CID 139923205) is 3-ethoxyoctyl hydrogen carbonate.
What is the SMILES notation for 3-ethoxyoctyl hydrogen carbonate?
The canonical SMILES for 3-ethoxyoctyl hydrogen carbonate is CCCCCC(CCOC(=O)O)OCC.
What is the InChIKey of 3-ethoxyoctyl hydrogen carbonate?
The InChIKey is JMYFJKWNHRTTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-6-7-10(14-4-2)8-9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 3-ethoxyoctyl hydrogen carbonate?
3-ethoxyoctyl hydrogen carbonate has a molecular weight of 218.29 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyoctyl hydrogen carbonate is sourced from PubChem (CID 139923205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).