3-methoxybutoxy 3-methoxybutyl carbonate

C11H22O6 — CID 22901749

IUPAC3-methoxybutoxy 3-methoxybutyl carbonate
SMILESCOC(C)CCOOC(=O)OCCC(C)OC
InChIInChI=1S/C11H22O6/c1-9(13-3)5-7-15-11(12)17-16-8-6-10(2)14-4/h9-10H,5-8H2,1-4H3
InChIKeyMDTOLZSQOUJMBI-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.92
Rot. Bonds9

About 3-methoxybutoxy 3-methoxybutyl carbonate

3-methoxybutoxy 3-methoxybutyl carbonate (PubChem CID 22901749) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-methoxybutoxy 3-methoxybutyl carbonate.

Molecular Properties

Compound Name3-methoxybutoxy 3-methoxybutyl carbonate
PubChem CID22901749
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name3-methoxybutoxy 3-methoxybutyl carbonate
SMILESCOC(C)CCOOC(=O)OCCC(C)OC
InChIInChI=1S/C11H22O6/c1-9(13-3)5-7-15-11(12)17-16-8-6-10(2)14-4/h9-10H,5-8H2,1-4H3
InChIKeyMDTOLZSQOUJMBI-UHFFFAOYSA-N
XLogP1.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutoxy 3-methoxybutyl carbonate?
The IUPAC name of 3-methoxybutoxy 3-methoxybutyl carbonate (CID 22901749) is 3-methoxybutoxy 3-methoxybutyl carbonate.
What is the SMILES notation for 3-methoxybutoxy 3-methoxybutyl carbonate?
The canonical SMILES for 3-methoxybutoxy 3-methoxybutyl carbonate is COC(C)CCOOC(=O)OCCC(C)OC.
What is the InChIKey of 3-methoxybutoxy 3-methoxybutyl carbonate?
The InChIKey is MDTOLZSQOUJMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6/c1-9(13-3)5-7-15-11(12)17-16-8-6-10(2)14-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methoxybutoxy 3-methoxybutyl carbonate?
3-methoxybutoxy 3-methoxybutyl carbonate has a molecular weight of 250.29 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutoxy 3-methoxybutyl carbonate is sourced from PubChem (CID 22901749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).