1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate

C26H58O5 — CID 159854262

IUPAC1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate
SMILESC.C.C.CC1CC(C)C1.CC1CC2(C1)CC(C)C2.COC.COC(C)=O.COC(C)=O
InChIInChI=1S/C9H16.C6H12.2C3H6O2.C2H6O.3CH4/c1-7-3-9(4-7)5-8(2)6-9;1-5-3-6(2)4-5;2*1-3(4)5-2;1-3-2;;;/h7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;2*1-2H3;1-2H3;3*1H4
InChIKeyNQIBFLAPFJOVJK-UHFFFAOYSA-N
MW450.75 g/mol
LogP7.41
Rot. Bonds

About 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate

1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate (PubChem CID 159854262) has the molecular formula C26H58O5 and a molecular weight of 450.75 g/mol. Its IUPAC name is 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate.

Molecular Properties

Compound Name1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate
PubChem CID159854262
Molecular FormulaC26H58O5
Molecular Weight450.75 g/mol
Exact Mass450.43
IUPAC Name1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate
SMILESC.C.C.CC1CC(C)C1.CC1CC2(C1)CC(C)C2.COC.COC(C)=O.COC(C)=O
InChIInChI=1S/C9H16.C6H12.2C3H6O2.C2H6O.3CH4/c1-7-3-9(4-7)5-8(2)6-9;1-5-3-6(2)4-5;2*1-3(4)5-2;1-3-2;;;/h7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;2*1-2H3;1-2H3;3*1H4
InChIKeyNQIBFLAPFJOVJK-UHFFFAOYSA-N
XLogP7.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate?
The IUPAC name of 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate (CID 159854262) is 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate.
What is the SMILES notation for 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate?
The canonical SMILES for 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate is C.C.C.CC1CC(C)C1.CC1CC2(C1)CC(C)C2.COC.COC(C)=O.COC(C)=O.
What is the InChIKey of 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate?
The InChIKey is NQIBFLAPFJOVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C6H12.2C3H6O2.C2H6O.3CH4/c1-7-3-9(4-7)5-8(2)6-9;1-5-3-6(2)4-5;2*1-3(4)5-2;1-3-2;;;/h7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3;2*1-2H3;1-2H3;3*1H4.
What are the key properties of 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate?
1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate has a molecular weight of 450.75 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclobutane;2,6-dimethylspiro[3.3]heptane;methane;methoxymethane;methyl acetate is sourced from PubChem (CID 159854262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).