chloroform;ethanol;ethyl acetate;hexane

C13H29Cl3O3 — CID 158070292

IUPACchloroform;ethanol;ethyl acetate;hexane
SMILESCCCCCC.CCO.CCOC(C)=O.ClC(Cl)Cl
InChIInChI=1S/C6H14.C4H8O2.C2H6O.CHCl3/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;2-1(3)4/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H
InChIKeyFLSWXZZVQZMKGK-UHFFFAOYSA-N
MW339.73 g/mol
LogP5.14
Rot. Bonds4

About chloroform;ethanol;ethyl acetate;hexane

chloroform;ethanol;ethyl acetate;hexane (PubChem CID 158070292) has the molecular formula C13H29Cl3O3 and a molecular weight of 339.73 g/mol. Its IUPAC name is chloroform;ethanol;ethyl acetate;hexane.

Molecular Properties

Compound Namechloroform;ethanol;ethyl acetate;hexane
PubChem CID158070292
Molecular FormulaC13H29Cl3O3
Molecular Weight339.73 g/mol
Exact Mass338.12
IUPAC Namechloroform;ethanol;ethyl acetate;hexane
SMILESCCCCCC.CCO.CCOC(C)=O.ClC(Cl)Cl
InChIInChI=1S/C6H14.C4H8O2.C2H6O.CHCl3/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;2-1(3)4/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H
InChIKeyFLSWXZZVQZMKGK-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.73
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethanol;ethyl acetate;hexane;hydrate
CID 161182813
chloroform;ethyl acetate
CID 173213410
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
dodecane;ethyl acetate
CID 173033257
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
chloroform;ethanol;ethyl acetate;formic acid
CID 174532770

Frequently Asked Questions

What is the IUPAC name of chloroform;ethanol;ethyl acetate;hexane?
The IUPAC name of chloroform;ethanol;ethyl acetate;hexane (CID 158070292) is chloroform;ethanol;ethyl acetate;hexane.
What is the SMILES notation for chloroform;ethanol;ethyl acetate;hexane?
The canonical SMILES for chloroform;ethanol;ethyl acetate;hexane is CCCCCC.CCO.CCOC(C)=O.ClC(Cl)Cl.
What is the InChIKey of chloroform;ethanol;ethyl acetate;hexane?
The InChIKey is FLSWXZZVQZMKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O2.C2H6O.CHCl3/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;2-1(3)4/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H.
What are the key properties of chloroform;ethanol;ethyl acetate;hexane?
chloroform;ethanol;ethyl acetate;hexane has a molecular weight of 339.73 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;ethanol;ethyl acetate;hexane is sourced from PubChem (CID 158070292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).