methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate

C19H40O8 — CID 159885466

IUPACmethane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
SMILESC.CCC(=O)OC.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(C)=O
InChIInChI=1S/C6H12O2.C5H10O2.C4H8O2.C3H6O2.CH4/c1-6(2,3)5(7)8-4;1-4(2)5(6)7-3;1-3-4(5)6-2;1-3(4)5-2;/h1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3;1H4
InChIKeyNUBRYWZNVKUFFD-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.41
Rot. Bonds2

About methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate

methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate (PubChem CID 159885466) has the molecular formula C19H40O8 and a molecular weight of 396.52 g/mol. Its IUPAC name is methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate.

Molecular Properties

Compound Namemethane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
PubChem CID159885466
Molecular FormulaC19H40O8
Molecular Weight396.52 g/mol
Exact Mass396.27
IUPAC Namemethane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
SMILESC.CCC(=O)OC.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(C)=O
InChIInChI=1S/C6H12O2.C5H10O2.C4H8O2.C3H6O2.CH4/c1-6(2,3)5(7)8-4;1-4(2)5(6)7-3;1-3-4(5)6-2;1-3(4)5-2;/h1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3;1H4
InChIKeyNUBRYWZNVKUFFD-UHFFFAOYSA-N
XLogP3.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate?
The IUPAC name of methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate (CID 159885466) is methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate.
What is the SMILES notation for methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate?
The canonical SMILES for methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate is C.CCC(=O)OC.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(C)=O.
What is the InChIKey of methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate?
The InChIKey is NUBRYWZNVKUFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O2.C4H8O2.C3H6O2.CH4/c1-6(2,3)5(7)8-4;1-4(2)5(6)7-3;1-3-4(5)6-2;1-3(4)5-2;/h1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3;1H4.
What are the key properties of methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate?
methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate has a molecular weight of 396.52 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate is sourced from PubChem (CID 159885466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).