methane;methyl acetate

C11H26O6 — CID 158871569

IUPACmethane;methyl acetate
SMILESC.C.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/3C3H6O2.2CH4/c3*1-3(4)5-2;;/h3*1-2H3;2*1H4
InChIKeyJBXHUACUORFNBL-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.81
Rot. Bonds

About methane;methyl acetate

methane;methyl acetate (PubChem CID 158871569) has the molecular formula C11H26O6 and a molecular weight of 254.32 g/mol. Its IUPAC name is methane;methyl acetate.

Molecular Properties

Compound Namemethane;methyl acetate
PubChem CID158871569
Molecular FormulaC11H26O6
Molecular Weight254.32 g/mol
Exact Mass254.17
IUPAC Namemethane;methyl acetate
SMILESC.C.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/3C3H6O2.2CH4/c3*1-3(4)5-2;;/h3*1-2H3;2*1H4
InChIKeyJBXHUACUORFNBL-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;methyl acetate
CID 162094565
methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
CID 87665287
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
CID 159985177
CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
acetaldehyde;methane;methyl acetate
CID 157361598
tetrakis(cyclohexane);methyl acetate
CID 159246653
methyl acetate;nitrous acid
CID 174825102
CID 164988510
CID 164988510

Frequently Asked Questions

What is the IUPAC name of methane;methyl acetate?
The IUPAC name of methane;methyl acetate (CID 158871569) is methane;methyl acetate.
What is the SMILES notation for methane;methyl acetate?
The canonical SMILES for methane;methyl acetate is C.C.COC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of methane;methyl acetate?
The InChIKey is JBXHUACUORFNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H6O2.2CH4/c3*1-3(4)5-2;;/h3*1-2H3;2*1H4.
What are the key properties of methane;methyl acetate?
methane;methyl acetate has a molecular weight of 254.32 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl acetate is sourced from PubChem (CID 158871569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).