butan-1-ol;ethyl acetate;hydrate

C8H20O4 — CID 19878091

IUPACbutan-1-ol;ethyl acetate;hydrate
SMILESCCCCO.CCOC(C)=O.O
InChIInChI=1S/C4H8O2.C4H10O.H2O/c1-3-6-4(2)5;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;1H2
InChIKeyDOAOYJIOTYDTNV-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.52
Rot. Bonds3

About butan-1-ol;ethyl acetate;hydrate

butan-1-ol;ethyl acetate;hydrate (PubChem CID 19878091) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is butan-1-ol;ethyl acetate;hydrate.

Molecular Properties

Compound Namebutan-1-ol;ethyl acetate;hydrate
PubChem CID19878091
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Namebutan-1-ol;ethyl acetate;hydrate
SMILESCCCCO.CCOC(C)=O.O
InChIInChI=1S/C4H8O2.C4H10O.H2O/c1-3-6-4(2)5;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;1H2
InChIKeyDOAOYJIOTYDTNV-UHFFFAOYSA-N
XLogP0.52
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87367562
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ethyl acetate;decakis(heptane)
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ethyl acetate;pentakis(heptane)
CID 173012961
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ethanol;ethyl acetate;hydrate
CID 86601158
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CID 173077486
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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;ethyl acetate;hydrate?
The IUPAC name of butan-1-ol;ethyl acetate;hydrate (CID 19878091) is butan-1-ol;ethyl acetate;hydrate.
What is the SMILES notation for butan-1-ol;ethyl acetate;hydrate?
The canonical SMILES for butan-1-ol;ethyl acetate;hydrate is CCCCO.CCOC(C)=O.O.
What is the InChIKey of butan-1-ol;ethyl acetate;hydrate?
The InChIKey is DOAOYJIOTYDTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H10O.H2O/c1-3-6-4(2)5;1-2-3-4-5;/h3H2,1-2H3;5H,2-4H2,1H3;1H2.
What are the key properties of butan-1-ol;ethyl acetate;hydrate?
butan-1-ol;ethyl acetate;hydrate has a molecular weight of 180.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;ethyl acetate;hydrate is sourced from PubChem (CID 19878091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).