2-methylpropyl acetate;toluene

C13H20O2 — CID 19602176

IUPAC2-methylpropyl acetate;toluene
SMILESCC(=O)OCC(C)C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12O2/c1-7-5-3-2-4-6-7;1-5(2)4-8-6(3)7/h2-6H,1H3;5H,4H2,1-3H3
InChIKeyCXYYOIPOERHABF-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.20
Rot. Bonds2

About 2-methylpropyl acetate;toluene

2-methylpropyl acetate;toluene (PubChem CID 19602176) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methylpropyl acetate;toluene.

Molecular Properties

Compound Name2-methylpropyl acetate;toluene
PubChem CID19602176
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-methylpropyl acetate;toluene
SMILESCC(=O)OCC(C)C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12O2/c1-7-5-3-2-4-6-7;1-5(2)4-8-6(3)7/h2-6H,1H3;5H,4H2,1-3H3
InChIKeyCXYYOIPOERHABF-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl acetate;toluene?
The IUPAC name of 2-methylpropyl acetate;toluene (CID 19602176) is 2-methylpropyl acetate;toluene.
What is the SMILES notation for 2-methylpropyl acetate;toluene?
The canonical SMILES for 2-methylpropyl acetate;toluene is CC(=O)OCC(C)C.Cc1ccccc1.
What is the InChIKey of 2-methylpropyl acetate;toluene?
The InChIKey is CXYYOIPOERHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H12O2/c1-7-5-3-2-4-6-7;1-5(2)4-8-6(3)7/h2-6H,1H3;5H,4H2,1-3H3.
What are the key properties of 2-methylpropyl acetate;toluene?
2-methylpropyl acetate;toluene has a molecular weight of 208.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl acetate;toluene is sourced from PubChem (CID 19602176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).