propan-1-ol;propyl acetate;hydrate

C8H20O4 — CID 158673261

IUPACpropan-1-ol;propyl acetate;hydrate
SMILESCCCO.CCCOC(C)=O.O
InChIInChI=1S/C5H10O2.C3H8O.H2O/c1-3-4-7-5(2)6;1-2-3-4;/h3-4H2,1-2H3;4H,2-3H2,1H3;1H2
InChIKeyIEFAAXKCNBCDBZ-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.52
Rot. Bonds3

About propan-1-ol;propyl acetate;hydrate

propan-1-ol;propyl acetate;hydrate (PubChem CID 158673261) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is propan-1-ol;propyl acetate;hydrate.

Molecular Properties

Compound Namepropan-1-ol;propyl acetate;hydrate
PubChem CID158673261
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Namepropan-1-ol;propyl acetate;hydrate
SMILESCCCO.CCCOC(C)=O.O
InChIInChI=1S/C5H10O2.C3H8O.H2O/c1-3-4-7-5(2)6;1-2-3-4;/h3-4H2,1-2H3;4H,2-3H2,1H3;1H2
InChIKeyIEFAAXKCNBCDBZ-UHFFFAOYSA-N
XLogP0.52
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-1-ol;propyl acetate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl acetate;hydrate
CID 122690555
ethane-1,2-diol;ethoxyethane;propyl acetate
CID 87069783
iron;2-methylpropane;propyl acetate
CID 160750759
octane;propyl acetate
CID 174786724
2-[2-(2-hydroxyethoxy)ethoxy]ethyl acetate;1-propoxypropane
CID 87238314
butane-1,4-diol;butyl acetate
CID 87703873
1,4-dioxane;propyl acetate
CID 175904489
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
1-(2-ethoxyethoxy)propane;2-hydroxyethyl acetate
CID 90282040
2-acetyloxyethyl acetate;hexane
CID 137406148
dodecan-1-ol;pentyl acetate
CID 174729333

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;propyl acetate;hydrate?
The IUPAC name of propan-1-ol;propyl acetate;hydrate (CID 158673261) is propan-1-ol;propyl acetate;hydrate.
What is the SMILES notation for propan-1-ol;propyl acetate;hydrate?
The canonical SMILES for propan-1-ol;propyl acetate;hydrate is CCCO.CCCOC(C)=O.O.
What is the InChIKey of propan-1-ol;propyl acetate;hydrate?
The InChIKey is IEFAAXKCNBCDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H8O.H2O/c1-3-4-7-5(2)6;1-2-3-4;/h3-4H2,1-2H3;4H,2-3H2,1H3;1H2.
What are the key properties of propan-1-ol;propyl acetate;hydrate?
propan-1-ol;propyl acetate;hydrate has a molecular weight of 180.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;propyl acetate;hydrate is sourced from PubChem (CID 158673261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).