methane;methyl 2,2-dimethylbutanoate

C9H22O2 — CID 161256043

IUPACmethane;methyl 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC
InChIInChI=1S/C7H14O2.2CH4/c1-5-7(2,3)6(8)9-4;;/h5H2,1-4H3;2*1H4
InChIKeyVBXUTYIQKGOOLS-UHFFFAOYSA-N
MW162.27 g/mol
LogP2.87
Rot. Bonds2

About methane;methyl 2,2-dimethylbutanoate

methane;methyl 2,2-dimethylbutanoate (PubChem CID 161256043) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is methane;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethane;methyl 2,2-dimethylbutanoate
PubChem CID161256043
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Namemethane;methyl 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC
InChIInChI=1S/C7H14O2.2CH4/c1-5-7(2,3)6(8)9-4;;/h5H2,1-4H3;2*1H4
InChIKeyVBXUTYIQKGOOLS-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2,2-dimethylbutanoate?
The IUPAC name of methane;methyl 2,2-dimethylbutanoate (CID 161256043) is methane;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for methane;methyl 2,2-dimethylbutanoate?
The canonical SMILES for methane;methyl 2,2-dimethylbutanoate is C.C.CCC(C)(C)C(=O)OC.
What is the InChIKey of methane;methyl 2,2-dimethylbutanoate?
The InChIKey is VBXUTYIQKGOOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2CH4/c1-5-7(2,3)6(8)9-4;;/h5H2,1-4H3;2*1H4.
What are the key properties of methane;methyl 2,2-dimethylbutanoate?
methane;methyl 2,2-dimethylbutanoate has a molecular weight of 162.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161256043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).