ethanol;ethyl acetate;hexane;hydrate

C12H30O4 — CID 161182813

IUPACethanol;ethyl acetate;hexane;hydrate
SMILESCCCCCC.CCO.CCOC(C)=O.O
InChIInChI=1S/C6H14.C4H8O2.C2H6O.H2O/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H2
InChIKeyUSRQFWVIFMOEHL-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.33
Rot. Bonds4

About ethanol;ethyl acetate;hexane;hydrate

ethanol;ethyl acetate;hexane;hydrate (PubChem CID 161182813) has the molecular formula C12H30O4 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethanol;ethyl acetate;hexane;hydrate.

Molecular Properties

Compound Nameethanol;ethyl acetate;hexane;hydrate
PubChem CID161182813
Molecular FormulaC12H30O4
Molecular Weight238.37 g/mol
Exact Mass238.21
IUPAC Nameethanol;ethyl acetate;hexane;hydrate
SMILESCCCCCC.CCO.CCOC(C)=O.O
InChIInChI=1S/C6H14.C4H8O2.C2H6O.H2O/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H2
InChIKeyUSRQFWVIFMOEHL-UHFFFAOYSA-N
XLogP2.33
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
ethanol;ethyl acetate;hydrate
CID 86601158
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
butan-1-ol;ethyl acetate;hydrate
CID 19878091
ethanol;ethyl acetate
CID 173022006
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
acetonitrile;ethyl acetate;heptane
CID 159862103

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl acetate;hexane;hydrate?
The IUPAC name of ethanol;ethyl acetate;hexane;hydrate (CID 161182813) is ethanol;ethyl acetate;hexane;hydrate.
What is the SMILES notation for ethanol;ethyl acetate;hexane;hydrate?
The canonical SMILES for ethanol;ethyl acetate;hexane;hydrate is CCCCCC.CCO.CCOC(C)=O.O.
What is the InChIKey of ethanol;ethyl acetate;hexane;hydrate?
The InChIKey is USRQFWVIFMOEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O2.C2H6O.H2O/c1-3-5-6-4-2;1-3-6-4(2)5;1-2-3;/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;1H2.
What are the key properties of ethanol;ethyl acetate;hexane;hydrate?
ethanol;ethyl acetate;hexane;hydrate has a molecular weight of 238.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl acetate;hexane;hydrate is sourced from PubChem (CID 161182813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).