ethane;methoxymethane;methyl benzoate

C12H20O3 — CID 90999424

IUPACethane;methoxymethane;methyl benzoate
SMILESCC.COC.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C2H6O.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-3-2;1-2/h2-6H,1H3;1-2H3;1-2H3
InChIKeyKOMHTQNLCDEDBA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.76
Rot. Bonds1

About ethane;methoxymethane;methyl benzoate

ethane;methoxymethane;methyl benzoate (PubChem CID 90999424) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethane;methoxymethane;methyl benzoate.

Molecular Properties

Compound Nameethane;methoxymethane;methyl benzoate
PubChem CID90999424
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethane;methoxymethane;methyl benzoate
SMILESCC.COC.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C2H6O.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-3-2;1-2/h2-6H,1H3;1-2H3;1-2H3
InChIKeyKOMHTQNLCDEDBA-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 157228504
CID 157228504
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CID 158093995
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Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;methyl benzoate?
The IUPAC name of ethane;methoxymethane;methyl benzoate (CID 90999424) is ethane;methoxymethane;methyl benzoate.
What is the SMILES notation for ethane;methoxymethane;methyl benzoate?
The canonical SMILES for ethane;methoxymethane;methyl benzoate is CC.COC.COC(=O)c1ccccc1.
What is the InChIKey of ethane;methoxymethane;methyl benzoate?
The InChIKey is KOMHTQNLCDEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H6O.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-3-2;1-2/h2-6H,1H3;1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;methyl benzoate?
ethane;methoxymethane;methyl benzoate has a molecular weight of 212.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;methyl benzoate is sourced from PubChem (CID 90999424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).