ethyl acetate;toluene

C46H56O2 — CID 66707740

IUPACethyl acetate;toluene
SMILESCCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/6C7H8.C4H8O2/c6*1-7-5-3-2-4-6-7;1-3-6-4(2)5/h6*2-6H,1H3;3H2,1-2H3
InChIKeyXFCURNXSPPYZKM-UHFFFAOYSA-N
MW640.95 g/mol
LogP12.54
Rot. Bonds1

About ethyl acetate;toluene

ethyl acetate;toluene (PubChem CID 66707740) has the molecular formula C46H56O2 and a molecular weight of 640.95 g/mol. Its IUPAC name is ethyl acetate;toluene.

Molecular Properties

Compound Nameethyl acetate;toluene
PubChem CID66707740
Molecular FormulaC46H56O2
Molecular Weight640.95 g/mol
Exact Mass640.43
IUPAC Nameethyl acetate;toluene
SMILESCCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/6C7H8.C4H8O2/c6*1-7-5-3-2-4-6-7;1-3-6-4(2)5/h6*2-6H,1H3;3H2,1-2H3
InChIKeyXFCURNXSPPYZKM-UHFFFAOYSA-N
XLogP12.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl acetate;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl acetate;toluene
CID 70093554
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
N,N-diethylethanamine;ethyl acetate;toluene
CID 18540426
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene
CID 173204814
ethyl acetate;stilbene
CID 159556390
diphenylmethanimine;ethyl acetate
CID 174383582
ethyl acetate;4-methylaniline
CID 159639684
2-methylpropyl acetate;toluene
CID 19602176
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
benzene;dichloromethane;ethyl acetate
CID 160802901
ethaneperoxoic acid;toluene
CID 158922326

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;toluene?
The IUPAC name of ethyl acetate;toluene (CID 66707740) is ethyl acetate;toluene.
What is the SMILES notation for ethyl acetate;toluene?
The canonical SMILES for ethyl acetate;toluene is CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethyl acetate;toluene?
The InChIKey is XFCURNXSPPYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H8.C4H8O2/c6*1-7-5-3-2-4-6-7;1-3-6-4(2)5/h6*2-6H,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;toluene?
ethyl acetate;toluene has a molecular weight of 640.95 g/mol, XLogP of 12.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;toluene is sourced from PubChem (CID 66707740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).