4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane

C20H40O5 — CID 58892820

IUPAC4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane
SMILESCCCCOCC1OC(OC)C(OCCCC)C(OCCCC)C1C
InChIInChI=1S/C20H40O5/c1-6-9-12-22-15-17-16(4)18(23-13-10-7-2)19(20(21-5)25-17)24-14-11-8-3/h16-20H,6-15H2,1-5H3
InChIKeyAXVZTKHQZYMABQ-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.18
Rot. Bonds14

About 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane

4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane (PubChem CID 58892820) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane.

Molecular Properties

Compound Name4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane
PubChem CID58892820
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane
SMILESCCCCOCC1OC(OC)C(OCCCC)C(OCCCC)C1C
InChIInChI=1S/C20H40O5/c1-6-9-12-22-15-17-16(4)18(23-13-10-7-2)19(20(21-5)25-17)24-14-11-8-3/h16-20H,6-15H2,1-5H3
InChIKeyAXVZTKHQZYMABQ-UHFFFAOYSA-N
XLogP4.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane?
The IUPAC name of 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane (CID 58892820) is 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane.
What is the SMILES notation for 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane?
The canonical SMILES for 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane is CCCCOCC1OC(OC)C(OCCCC)C(OCCCC)C1C.
What is the InChIKey of 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane?
The InChIKey is AXVZTKHQZYMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-6-9-12-22-15-17-16(4)18(23-13-10-7-2)19(20(21-5)25-17)24-14-11-8-3/h16-20H,6-15H2,1-5H3.
What are the key properties of 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane?
4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane has a molecular weight of 360.54 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane is sourced from PubChem (CID 58892820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).