ethyl acetate;toluene

C49H80O14 — CID 70093554

IUPACethyl acetate;toluene
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.7C4H8O2/c3*1-7-5-3-2-4-6-7;7*1-3-6-4(2)5/h3*2-6H,1H3;7*3H2,1-2H3
InChIKeyFQPBGRACGPYTAM-UHFFFAOYSA-N
MW893.16 g/mol
LogP9.97
Rot. Bonds7

About ethyl acetate;toluene

ethyl acetate;toluene (PubChem CID 70093554) has the molecular formula C49H80O14 and a molecular weight of 893.16 g/mol. Its IUPAC name is ethyl acetate;toluene.

Molecular Properties

Compound Nameethyl acetate;toluene
PubChem CID70093554
Molecular FormulaC49H80O14
Molecular Weight893.16 g/mol
Exact Mass892.55
IUPAC Nameethyl acetate;toluene
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.7C4H8O2/c3*1-7-5-3-2-4-6-7;7*1-3-6-4(2)5/h3*2-6H,1H3;7*3H2,1-2H3
InChIKeyFQPBGRACGPYTAM-UHFFFAOYSA-N
XLogP9.97
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.16
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 ethyl acetate;toluene?
The IUPAC name of ethyl acetate;toluene (CID 70093554) is ethyl acetate;toluene.
What is the SMILES notation for ethyl acetate;toluene?
The canonical SMILES for ethyl acetate;toluene is CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethyl acetate;toluene?
The InChIKey is FQPBGRACGPYTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.7C4H8O2/c3*1-7-5-3-2-4-6-7;7*1-3-6-4(2)5/h3*2-6H,1H3;7*3H2,1-2H3.
What are the key properties of ethyl acetate;toluene?
ethyl acetate;toluene has a molecular weight of 893.16 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;toluene is sourced from PubChem (CID 70093554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).