ethyl benzoate;toluene

C16H18O2 — CID 23150750

IUPACethyl benzoate;toluene
SMILESCCOC(=O)c1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H10O2.C7H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;2-6H,1H3
InChIKeyQPGBOSFUDYPNPM-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.86
Rot. Bonds2

About ethyl benzoate;toluene

ethyl benzoate;toluene (PubChem CID 23150750) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl benzoate;toluene.

Molecular Properties

Compound Nameethyl benzoate;toluene
PubChem CID23150750
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Nameethyl benzoate;toluene
SMILESCCOC(=O)c1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H10O2.C7H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;2-6H,1H3
InChIKeyQPGBOSFUDYPNPM-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 158970570
CID 158970570
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CID 67172925
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl benzoate;toluene?
The IUPAC name of ethyl benzoate;toluene (CID 23150750) is ethyl benzoate;toluene.
What is the SMILES notation for ethyl benzoate;toluene?
The canonical SMILES for ethyl benzoate;toluene is CCOC(=O)c1ccccc1.Cc1ccccc1.
What is the InChIKey of ethyl benzoate;toluene?
The InChIKey is QPGBOSFUDYPNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;2-6H,1H3.
What are the key properties of ethyl benzoate;toluene?
ethyl benzoate;toluene has a molecular weight of 242.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzoate;toluene is sourced from PubChem (CID 23150750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).