pentan-3-ol

C5H11O+ — CID 59446175

IUPACpentan-3-ol
SMILESC[CH+]C(O)CC
InChIInChI=1S/C5H11O/c1-3-5(6)4-2/h3,5-6H,4H2,1-2H3/q+1
InChIKeyQWLAUNNKHVOWQZ-UHFFFAOYSA-N
MW87.14 g/mol
LogP0.98
Rot. Bonds2

About pentan-3-ol

pentan-3-ol (PubChem CID 59446175) has the molecular formula C5H11O+ and a molecular weight of 87.14 g/mol. Its IUPAC name is pentan-3-ol.

Molecular Properties

Compound Namepentan-3-ol
PubChem CID59446175
Molecular FormulaC5H11O+
Molecular Weight87.14 g/mol
Exact Mass87.08
IUPAC Namepentan-3-ol
SMILESC[CH+]C(O)CC
InChIInChI=1S/C5H11O/c1-3-5(6)4-2/h3,5-6H,4H2,1-2H3/q+1
InChIKeyQWLAUNNKHVOWQZ-UHFFFAOYSA-N
XLogP0.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.14
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of pentan-3-ol?
The IUPAC name of pentan-3-ol (CID 59446175) is pentan-3-ol.
What is the SMILES notation for pentan-3-ol?
The canonical SMILES for pentan-3-ol is C[CH+]C(O)CC.
What is the InChIKey of pentan-3-ol?
The InChIKey is QWLAUNNKHVOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O/c1-3-5(6)4-2/h3,5-6H,4H2,1-2H3/q+1.
What are the key properties of pentan-3-ol?
pentan-3-ol has a molecular weight of 87.14 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ol is sourced from PubChem (CID 59446175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).