1,1,4,4-tetramethoxybutan-2-one

C8H16O5 — CID 115480766

IUPAC1,1,4,4-tetramethoxybutan-2-one
SMILESCOC(CC(=O)C(OC)OC)OC
InChIInChI=1S/C8H16O5/c1-10-7(11-2)5-6(9)8(12-3)13-4/h7-8H,5H2,1-4H3
InChIKeyMSYQSQVBBVSTPD-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.18
Rot. Bonds7

About 1,1,4,4-tetramethoxybutan-2-one

1,1,4,4-tetramethoxybutan-2-one (PubChem CID 115480766) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1,1,4,4-tetramethoxybutan-2-one.

Molecular Properties

Compound Name1,1,4,4-tetramethoxybutan-2-one
PubChem CID115480766
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name1,1,4,4-tetramethoxybutan-2-one
SMILESCOC(CC(=O)C(OC)OC)OC
InChIInChI=1S/C8H16O5/c1-10-7(11-2)5-6(9)8(12-3)13-4/h7-8H,5H2,1-4H3
InChIKeyMSYQSQVBBVSTPD-UHFFFAOYSA-N
XLogP0.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethoxybutan-2-one?
The IUPAC name of 1,1,4,4-tetramethoxybutan-2-one (CID 115480766) is 1,1,4,4-tetramethoxybutan-2-one.
What is the SMILES notation for 1,1,4,4-tetramethoxybutan-2-one?
The canonical SMILES for 1,1,4,4-tetramethoxybutan-2-one is COC(CC(=O)C(OC)OC)OC.
What is the InChIKey of 1,1,4,4-tetramethoxybutan-2-one?
The InChIKey is MSYQSQVBBVSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-10-7(11-2)5-6(9)8(12-3)13-4/h7-8H,5H2,1-4H3.
What are the key properties of 1,1,4,4-tetramethoxybutan-2-one?
1,1,4,4-tetramethoxybutan-2-one has a molecular weight of 192.21 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethoxybutan-2-one is sourced from PubChem (CID 115480766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).