3-methoxy-3-methyl-1-propoxybutane

C9H20O2 — CID 44602848

IUPAC3-methoxy-3-methyl-1-propoxybutane
SMILESCCCOCCC(C)(C)OC
InChIInChI=1S/C9H20O2/c1-5-7-11-8-6-9(2,3)10-4/h5-8H2,1-4H3
InChIKeyNDUMXKDTDIFBRT-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.23
Rot. Bonds6

About 3-methoxy-3-methyl-1-propoxybutane

3-methoxy-3-methyl-1-propoxybutane (PubChem CID 44602848) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-propoxybutane.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-propoxybutane
PubChem CID44602848
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3-methoxy-3-methyl-1-propoxybutane
SMILESCCCOCCC(C)(C)OC
InChIInChI=1S/C9H20O2/c1-5-7-11-8-6-9(2,3)10-4/h5-8H2,1-4H3
InChIKeyNDUMXKDTDIFBRT-UHFFFAOYSA-N
XLogP2.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methoxy-3-methyl-1-propoxybutane?
The IUPAC name of 3-methoxy-3-methyl-1-propoxybutane (CID 44602848) is 3-methoxy-3-methyl-1-propoxybutane.
What is the SMILES notation for 3-methoxy-3-methyl-1-propoxybutane?
The canonical SMILES for 3-methoxy-3-methyl-1-propoxybutane is CCCOCCC(C)(C)OC.
What is the InChIKey of 3-methoxy-3-methyl-1-propoxybutane?
The InChIKey is NDUMXKDTDIFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-5-7-11-8-6-9(2,3)10-4/h5-8H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-1-propoxybutane?
3-methoxy-3-methyl-1-propoxybutane has a molecular weight of 160.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-propoxybutane is sourced from PubChem (CID 44602848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).