methane;methoxymethyl butanoate

C7H16O3 — CID 159855538

IUPACmethane;methoxymethyl butanoate
SMILESC.CCCC(=O)OCOC
InChIInChI=1S/C6H12O3.CH4/c1-3-4-6(7)9-5-8-2;/h3-5H2,1-2H3;1H4
InChIKeyNQMDBWSFPLHCDG-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.57
Rot. Bonds4

About methane;methoxymethyl butanoate

methane;methoxymethyl butanoate (PubChem CID 159855538) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is methane;methoxymethyl butanoate.

Molecular Properties

Compound Namemethane;methoxymethyl butanoate
PubChem CID159855538
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Namemethane;methoxymethyl butanoate
SMILESC.CCCC(=O)OCOC
InChIInChI=1S/C6H12O3.CH4/c1-3-4-6(7)9-5-8-2;/h3-5H2,1-2H3;1H4
InChIKeyNQMDBWSFPLHCDG-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methane;methoxymethyl butanoate?
The IUPAC name of methane;methoxymethyl butanoate (CID 159855538) is methane;methoxymethyl butanoate.
What is the SMILES notation for methane;methoxymethyl butanoate?
The canonical SMILES for methane;methoxymethyl butanoate is C.CCCC(=O)OCOC.
What is the InChIKey of methane;methoxymethyl butanoate?
The InChIKey is NQMDBWSFPLHCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.CH4/c1-3-4-6(7)9-5-8-2;/h3-5H2,1-2H3;1H4.
What are the key properties of methane;methoxymethyl butanoate?
methane;methoxymethyl butanoate has a molecular weight of 148.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methoxymethyl butanoate is sourced from PubChem (CID 159855538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).