butan-2-ol

C4H9O- — CID 123926829

IUPACbutan-2-ol
SMILES[CH2-]C(O)CC
InChIInChI=1S/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3/q-1
InChIKeyBKLDLUFZXHBNSS-UHFFFAOYSA-N
MW73.12 g/mol
LogP0.59
Rot. Bonds1

About butan-2-ol

butan-2-ol (PubChem CID 123926829) has the molecular formula C4H9O- and a molecular weight of 73.12 g/mol. Its IUPAC name is butan-2-ol.

Molecular Properties

Compound Namebutan-2-ol
PubChem CID123926829
Molecular FormulaC4H9O-
Molecular Weight73.12 g/mol
Exact Mass73.07
IUPAC Namebutan-2-ol
SMILES[CH2-]C(O)CC
InChIInChI=1S/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3/q-1
InChIKeyBKLDLUFZXHBNSS-UHFFFAOYSA-N
XLogP0.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.12
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butan-2-ol;yttrium
CID 59946185
hexane-2,4-diol;yttrium
CID 59978331
pentan-3-ol
CID 11428
methane;propane-1,1-diol
CID 157390682
bis(3-methanidylpentane);tungsten(2+)
CID 58814797
aluminum butan-2-ol
CID 23623700
bis(2-methanidylbutane);tungsten;tungsten(2+)
CID 157130692
pentakis(butan-2-ol);molybdenum
CID 152613437
2-methanidylbutane;rutherfordium
CID 58583664
molecular iodine;propane-1,1-diol
CID 141479363
pentan-3-ol;dihydrochloride
CID 141116397
sodium 3-methanidylpentane
CID 154114323

Frequently Asked Questions

What is the IUPAC name of butan-2-ol?
The IUPAC name of butan-2-ol (CID 123926829) is butan-2-ol.
What is the SMILES notation for butan-2-ol?
The canonical SMILES for butan-2-ol is [CH2-]C(O)CC.
What is the InChIKey of butan-2-ol?
The InChIKey is BKLDLUFZXHBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3/q-1.
What are the key properties of butan-2-ol?
butan-2-ol has a molecular weight of 73.12 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol is sourced from PubChem (CID 123926829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).