butan-1-ol;oxolane;hydrate

C8H20O3 — CID 68989617

IUPACbutan-1-ol;oxolane;hydrate
SMILESC1CCOC1.CCCCO.O
InChIInChI=1S/C4H8O.C4H10O.H2O/c1-2-4-5-3-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2
InChIKeyHTZSSIVOAFEOEM-UHFFFAOYSA-N
MW164.24 g/mol
LogP0.75
Rot. Bonds2

About butan-1-ol;oxolane;hydrate

butan-1-ol;oxolane;hydrate (PubChem CID 68989617) has the molecular formula C8H20O3 and a molecular weight of 164.24 g/mol. Its IUPAC name is butan-1-ol;oxolane;hydrate.

Molecular Properties

Compound Namebutan-1-ol;oxolane;hydrate
PubChem CID68989617
Molecular FormulaC8H20O3
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Namebutan-1-ol;oxolane;hydrate
SMILESC1CCOC1.CCCCO.O
InChIInChI=1S/C4H8O.C4H10O.H2O/c1-2-4-5-3-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2
InChIKeyHTZSSIVOAFEOEM-UHFFFAOYSA-N
XLogP0.75
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

decan-1-ol;oxolane;hydrate
CID 174935070
butan-1-ol;1,4-dioxane;hydrate
CID 67047509
dodecan-1-ol;methanol;oxolane
CID 174811054
bis(butan-1-ol);cyclobutane
CID 140562216
ethanol;oxane
CID 68981478
ethanol;oxolane;hydrochloride
CID 23103637
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol
CID 20532113
dichloromethane;hexane;oxolane
CID 19387301
dioxane;hexan-1-ol
CID 174438988
tris(butan-1-ol);zirconium
CID 25200102
butane;butan-1-ol
CID 19774960

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;oxolane;hydrate?
The IUPAC name of butan-1-ol;oxolane;hydrate (CID 68989617) is butan-1-ol;oxolane;hydrate.
What is the SMILES notation for butan-1-ol;oxolane;hydrate?
The canonical SMILES for butan-1-ol;oxolane;hydrate is C1CCOC1.CCCCO.O.
What is the InChIKey of butan-1-ol;oxolane;hydrate?
The InChIKey is HTZSSIVOAFEOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C4H10O.H2O/c1-2-4-5-3-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2.
What are the key properties of butan-1-ol;oxolane;hydrate?
butan-1-ol;oxolane;hydrate has a molecular weight of 164.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;oxolane;hydrate is sourced from PubChem (CID 68989617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).