butan-1-ol;hydrate

C4H12O2 — CID 22253497

IUPACbutan-1-ol;hydrate
SMILESCCCCO.O
InChIInChI=1S/C4H10O.H2O/c1-2-3-4-5;/h5H,2-4H2,1H3;1H2
InChIKeyKTUQUZJOVNIKNZ-UHFFFAOYSA-N
MW92.14 g/mol
LogP-0.05
Rot. Bonds2

About butan-1-ol;hydrate

butan-1-ol;hydrate (PubChem CID 22253497) has the molecular formula C4H12O2 and a molecular weight of 92.14 g/mol. Its IUPAC name is butan-1-ol;hydrate.

Molecular Properties

Compound Namebutan-1-ol;hydrate
PubChem CID22253497
Molecular FormulaC4H12O2
Molecular Weight92.14 g/mol
Exact Mass92.08
IUPAC Namebutan-1-ol;hydrate
SMILESCCCCO.O
InChIInChI=1S/C4H10O.H2O/c1-2-3-4-5;/h5H,2-4H2,1H3;1H2
InChIKeyKTUQUZJOVNIKNZ-UHFFFAOYSA-N
XLogP-0.05
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;hydrate?
The IUPAC name of butan-1-ol;hydrate (CID 22253497) is butan-1-ol;hydrate.
What is the SMILES notation for butan-1-ol;hydrate?
The canonical SMILES for butan-1-ol;hydrate is CCCCO.O.
What is the InChIKey of butan-1-ol;hydrate?
The InChIKey is KTUQUZJOVNIKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.H2O/c1-2-3-4-5;/h5H,2-4H2,1H3;1H2.
What are the key properties of butan-1-ol;hydrate?
butan-1-ol;hydrate has a molecular weight of 92.14 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;hydrate is sourced from PubChem (CID 22253497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).