butan-1-ol;formic acid;hydrate;hydrochloride

C5H15ClO4 — CID 174766764

IUPACbutan-1-ol;formic acid;hydrate;hydrochloride
SMILESCCCCO.Cl.O.O=CO
InChIInChI=1S/C4H10O.CH2O2.ClH.H2O/c1-2-3-4-5;2-1-3;;/h5H,2-4H2,1H3;1H,(H,2,3);1H;1H2
InChIKeyASUJKKZEIGPUDV-UHFFFAOYSA-N
MW174.62 g/mol
LogP0.08
Rot. Bonds2

About butan-1-ol;formic acid;hydrate;hydrochloride

butan-1-ol;formic acid;hydrate;hydrochloride (PubChem CID 174766764) has the molecular formula C5H15ClO4 and a molecular weight of 174.62 g/mol. Its IUPAC name is butan-1-ol;formic acid;hydrate;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;formic acid;hydrate;hydrochloride
PubChem CID174766764
Molecular FormulaC5H15ClO4
Molecular Weight174.62 g/mol
Exact Mass174.07
IUPAC Namebutan-1-ol;formic acid;hydrate;hydrochloride
SMILESCCCCO.Cl.O.O=CO
InChIInChI=1S/C4H10O.CH2O2.ClH.H2O/c1-2-3-4-5;2-1-3;;/h5H,2-4H2,1H3;1H,(H,2,3);1H;1H2
InChIKeyASUJKKZEIGPUDV-UHFFFAOYSA-N
XLogP0.08
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.62
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

butan-1-ol;hafnium;hydrochloride
CID 174578142
formic acid;propan-1-ol
CID 87192907
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol;ethenol
CID 174734131
butan-1-ol;2-oxopropanal
CID 159639130
tetrakis(butan-1-ol);oxozirconium
CID 173370140
butan-1-ol;cadmium
CID 154199105
tetrakis(butan-1-ol);cerium
CID 87109841
butane;butan-1-ol
CID 19774960
tris(butan-1-ol);zirconium
CID 25200102
butan-1-ol;methanol
CID 23065762

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;formic acid;hydrate;hydrochloride?
The IUPAC name of butan-1-ol;formic acid;hydrate;hydrochloride (CID 174766764) is butan-1-ol;formic acid;hydrate;hydrochloride.
What is the SMILES notation for butan-1-ol;formic acid;hydrate;hydrochloride?
The canonical SMILES for butan-1-ol;formic acid;hydrate;hydrochloride is CCCCO.Cl.O.O=CO.
What is the InChIKey of butan-1-ol;formic acid;hydrate;hydrochloride?
The InChIKey is ASUJKKZEIGPUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.CH2O2.ClH.H2O/c1-2-3-4-5;2-1-3;;/h5H,2-4H2,1H3;1H,(H,2,3);1H;1H2.
What are the key properties of butan-1-ol;formic acid;hydrate;hydrochloride?
butan-1-ol;formic acid;hydrate;hydrochloride has a molecular weight of 174.62 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;formic acid;hydrate;hydrochloride is sourced from PubChem (CID 174766764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).