propan-1-ol;dihydrate

C3H12O3 — CID 90657088

IUPACpropan-1-ol;dihydrate
SMILESCCCO.O.O
InChIInChI=1S/C3H8O.2H2O/c1-2-3-4;;/h4H,2-3H2,1H3;2*1H2
InChIKeyJCJHPDGMSWUTDI-UHFFFAOYSA-N
MW96.13 g/mol
LogP-1.26
Rot. Bonds1

About propan-1-ol;dihydrate

propan-1-ol;dihydrate (PubChem CID 90657088) has the molecular formula C3H12O3 and a molecular weight of 96.13 g/mol. Its IUPAC name is propan-1-ol;dihydrate.

Molecular Properties

Compound Namepropan-1-ol;dihydrate
PubChem CID90657088
Molecular FormulaC3H12O3
Molecular Weight96.13 g/mol
Exact Mass96.08
IUPAC Namepropan-1-ol;dihydrate
SMILESCCCO.O.O
InChIInChI=1S/C3H8O.2H2O/c1-2-3-4;;/h4H,2-3H2,1H3;2*1H2
InChIKeyJCJHPDGMSWUTDI-UHFFFAOYSA-N
XLogP-1.26
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of propan-1-ol;dihydrate?
The IUPAC name of propan-1-ol;dihydrate (CID 90657088) is propan-1-ol;dihydrate.
What is the SMILES notation for propan-1-ol;dihydrate?
The canonical SMILES for propan-1-ol;dihydrate is CCCO.O.O.
What is the InChIKey of propan-1-ol;dihydrate?
The InChIKey is JCJHPDGMSWUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.2H2O/c1-2-3-4;;/h4H,2-3H2,1H3;2*1H2.
What are the key properties of propan-1-ol;dihydrate?
propan-1-ol;dihydrate has a molecular weight of 96.13 g/mol, XLogP of -1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;dihydrate is sourced from PubChem (CID 90657088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).