butan-1-ol;1,4-dioxane;hydrate

C8H20O4 — CID 67047509

IUPACbutan-1-ol;1,4-dioxane;hydrate
SMILESC1COCCO1.CCCCO.O
InChIInChI=1S/C4H8O2.C4H10O.H2O/c1-2-6-4-3-5-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2
InChIKeySHQNBTAEBUXVGX-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.01
Rot. Bonds2

About butan-1-ol;1,4-dioxane;hydrate

butan-1-ol;1,4-dioxane;hydrate (PubChem CID 67047509) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is butan-1-ol;1,4-dioxane;hydrate.

Molecular Properties

Compound Namebutan-1-ol;1,4-dioxane;hydrate
PubChem CID67047509
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Namebutan-1-ol;1,4-dioxane;hydrate
SMILESC1COCCO1.CCCCO.O
InChIInChI=1S/C4H8O2.C4H10O.H2O/c1-2-6-4-3-5-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2
InChIKeySHQNBTAEBUXVGX-UHFFFAOYSA-N
XLogP-0.01
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butan-1-ol;oxolane;hydrate
CID 68989617
decan-1-ol;oxolane;hydrate
CID 174935070
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
1,4-dioxane;tetradecane
CID 159034856
bis(butan-1-ol);cyclobutane
CID 140562216
dodecan-1-ol;methanol;oxolane
CID 174811054
tetrakis(butan-1-ol);cerium
CID 87109841
butan-1-ol;nickel
CID 22477011
sodium butan-1-ol
CID 19366054
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;1,4-dioxane;hydrate?
The IUPAC name of butan-1-ol;1,4-dioxane;hydrate (CID 67047509) is butan-1-ol;1,4-dioxane;hydrate.
What is the SMILES notation for butan-1-ol;1,4-dioxane;hydrate?
The canonical SMILES for butan-1-ol;1,4-dioxane;hydrate is C1COCCO1.CCCCO.O.
What is the InChIKey of butan-1-ol;1,4-dioxane;hydrate?
The InChIKey is SHQNBTAEBUXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H10O.H2O/c1-2-6-4-3-5-1;1-2-3-4-5;/h1-4H2;5H,2-4H2,1H3;1H2.
What are the key properties of butan-1-ol;1,4-dioxane;hydrate?
butan-1-ol;1,4-dioxane;hydrate has a molecular weight of 180.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1,4-dioxane;hydrate is sourced from PubChem (CID 67047509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).