2-ethoxyoctyl hydrogen carbonate

C11H22O4 — CID 139923121

IUPAC2-ethoxyoctyl hydrogen carbonate
SMILESCCCCCCC(COC(=O)O)OCC
InChIInChI=1S/C11H22O4/c1-3-5-6-7-8-10(14-4-2)9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyKLFIMJWWAGVWKY-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.06
Rot. Bonds9

About 2-ethoxyoctyl hydrogen carbonate

2-ethoxyoctyl hydrogen carbonate (PubChem CID 139923121) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-ethoxyoctyl hydrogen carbonate.

Molecular Properties

Compound Name2-ethoxyoctyl hydrogen carbonate
PubChem CID139923121
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-ethoxyoctyl hydrogen carbonate
SMILESCCCCCCC(COC(=O)O)OCC
InChIInChI=1S/C11H22O4/c1-3-5-6-7-8-10(14-4-2)9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyKLFIMJWWAGVWKY-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-ethoxypentyl hydrogen carbonate
CID 139923190
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
3-ethoxyoctyl hydrogen carbonate
CID 139923205
2-octyldodecyl hydrogen carbonate
CID 89413986
9-ethoxyoctadecane
CID 87148376
4-ethoxytridecan-2-one
CID 89225856
bis[2-(2-ethoxyethoxy)octyl] carbonate
CID 87841193
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
tricosan-7-yl hydrogen carbonate
CID 87300503

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyoctyl hydrogen carbonate?
The IUPAC name of 2-ethoxyoctyl hydrogen carbonate (CID 139923121) is 2-ethoxyoctyl hydrogen carbonate.
What is the SMILES notation for 2-ethoxyoctyl hydrogen carbonate?
The canonical SMILES for 2-ethoxyoctyl hydrogen carbonate is CCCCCCC(COC(=O)O)OCC.
What is the InChIKey of 2-ethoxyoctyl hydrogen carbonate?
The InChIKey is KLFIMJWWAGVWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-6-7-8-10(14-4-2)9-15-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 2-ethoxyoctyl hydrogen carbonate?
2-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 2-ethoxyoctyl hydrogen carbonate is sourced from PubChem (CID 139923121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).