butan-1-ol;ethoxyethane;ethyl acetate

C12H28O4 — CID 87367562

IUPACbutan-1-ol;ethoxyethane;ethyl acetate
SMILESCCCCO.CCOC(C)=O.CCOCC
InChIInChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;1-3-5-4-2;1-2-3-4-5/h3H2,1-2H3;3-4H2,1-2H3;5H,2-4H2,1H3
InChIKeyPCYFBRQGGRXUGB-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.39
Rot. Bonds5

About butan-1-ol;ethoxyethane;ethyl acetate

butan-1-ol;ethoxyethane;ethyl acetate (PubChem CID 87367562) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is butan-1-ol;ethoxyethane;ethyl acetate.

Molecular Properties

Compound Namebutan-1-ol;ethoxyethane;ethyl acetate
PubChem CID87367562
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namebutan-1-ol;ethoxyethane;ethyl acetate
SMILESCCCCO.CCOC(C)=O.CCOCC
InChIInChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;1-3-5-4-2;1-2-3-4-5/h3H2,1-2H3;3-4H2,1-2H3;5H,2-4H2,1H3
InChIKeyPCYFBRQGGRXUGB-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butan-1-ol;ethyl acetate;hydrate
CID 19878091
ethoxyethane;ethyl acetate
CID 87087849
ethyl acetate;pentane-1,5-diol
CID 88701644
ethoxyethane;ethyl acetate;hydrate
CID 86649789
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
butyl acetate;ethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87066406

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;ethoxyethane;ethyl acetate?
The IUPAC name of butan-1-ol;ethoxyethane;ethyl acetate (CID 87367562) is butan-1-ol;ethoxyethane;ethyl acetate.
What is the SMILES notation for butan-1-ol;ethoxyethane;ethyl acetate?
The canonical SMILES for butan-1-ol;ethoxyethane;ethyl acetate is CCCCO.CCOC(C)=O.CCOCC.
What is the InChIKey of butan-1-ol;ethoxyethane;ethyl acetate?
The InChIKey is PCYFBRQGGRXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;1-3-5-4-2;1-2-3-4-5/h3H2,1-2H3;3-4H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;ethoxyethane;ethyl acetate?
butan-1-ol;ethoxyethane;ethyl acetate has a molecular weight of 236.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;ethoxyethane;ethyl acetate is sourced from PubChem (CID 87367562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).