[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate

C9H18O6 — CID 87840874

IUPAC[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate
SMILESCOCCOC(CCOC)COC(=O)O
InChIInChI=1S/C9H18O6/c1-12-4-3-8(7-15-9(10)11)14-6-5-13-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLZZGHTMJKBFKGU-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.75
Rot. Bonds9

About [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate

[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate (PubChem CID 87840874) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate
PubChem CID87840874
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate
SMILESCOCCOC(CCOC)COC(=O)O
InChIInChI=1S/C9H18O6/c1-12-4-3-8(7-15-9(10)11)14-6-5-13-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLZZGHTMJKBFKGU-UHFFFAOYSA-N
XLogP0.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate?
The IUPAC name of [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate (CID 87840874) is [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate.
What is the SMILES notation for [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate?
The canonical SMILES for [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate is COCCOC(CCOC)COC(=O)O.
What is the InChIKey of [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate?
The InChIKey is LZZGHTMJKBFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-12-4-3-8(7-15-9(10)11)14-6-5-13-2/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate?
[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate has a molecular weight of 222.24 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate is sourced from PubChem (CID 87840874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).