butan-1-ol;dihydrate

C4H14O3 — CID 87696329

IUPACbutan-1-ol;dihydrate
SMILESCCCCO.O.O
InChIInChI=1S/C4H10O.2H2O/c1-2-3-4-5;;/h5H,2-4H2,1H3;2*1H2
InChIKeyMNIINJGSESABMM-UHFFFAOYSA-N
MW110.15 g/mol
LogP-0.87
Rot. Bonds2

About butan-1-ol;dihydrate

butan-1-ol;dihydrate (PubChem CID 87696329) has the molecular formula C4H14O3 and a molecular weight of 110.15 g/mol. Its IUPAC name is butan-1-ol;dihydrate.

Molecular Properties

Compound Namebutan-1-ol;dihydrate
PubChem CID87696329
Molecular FormulaC4H14O3
Molecular Weight110.15 g/mol
Exact Mass110.09
IUPAC Namebutan-1-ol;dihydrate
SMILESCCCCO.O.O
InChIInChI=1S/C4H10O.2H2O/c1-2-3-4-5;;/h5H,2-4H2,1H3;2*1H2
InChIKeyMNIINJGSESABMM-UHFFFAOYSA-N
XLogP-0.87
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.15
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;dihydrate?
The IUPAC name of butan-1-ol;dihydrate (CID 87696329) is butan-1-ol;dihydrate.
What is the SMILES notation for butan-1-ol;dihydrate?
The canonical SMILES for butan-1-ol;dihydrate is CCCCO.O.O.
What is the InChIKey of butan-1-ol;dihydrate?
The InChIKey is MNIINJGSESABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.2H2O/c1-2-3-4-5;;/h5H,2-4H2,1H3;2*1H2.
What are the key properties of butan-1-ol;dihydrate?
butan-1-ol;dihydrate has a molecular weight of 110.15 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;dihydrate is sourced from PubChem (CID 87696329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).