propyl acetate;hydrate

C5H12O3 — CID 122690555

IUPACpropyl acetate;hydrate
SMILESCCCOC(C)=O.O
InChIInChI=1S/C5H10O2.H2O/c1-3-4-7-5(2)6;/h3-4H2,1-2H3;1H2
InChIKeyUDWVIPXDPNFVRB-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.13
Rot. Bonds2

About propyl acetate;hydrate

propyl acetate;hydrate (PubChem CID 122690555) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is propyl acetate;hydrate.

Molecular Properties

Compound Namepropyl acetate;hydrate
PubChem CID122690555
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Namepropyl acetate;hydrate
SMILESCCCOC(C)=O.O
InChIInChI=1S/C5H10O2.H2O/c1-3-4-7-5(2)6;/h3-4H2,1-2H3;1H2
InChIKeyUDWVIPXDPNFVRB-UHFFFAOYSA-N
XLogP0.13
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-1-ol;propyl acetate;hydrate
CID 158673261
iron;2-methylpropane;propyl acetate
CID 160750759
octane;propyl acetate
CID 174786724
1,4-dioxane;propyl acetate
CID 175904489
ethane-1,2-diol;ethoxyethane;propyl acetate
CID 87069783
2-acetyloxyethyl acetate;hexane
CID 137406148
2-butoxyethyl acetate;propyl acetate
CID 19764185
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
4-propylperoxybutyl acetate
CID 151563816
acetic acid;butyl acetate
CID 158450873

Frequently Asked Questions

What is the IUPAC name of propyl acetate;hydrate?
The IUPAC name of propyl acetate;hydrate (CID 122690555) is propyl acetate;hydrate.
What is the SMILES notation for propyl acetate;hydrate?
The canonical SMILES for propyl acetate;hydrate is CCCOC(C)=O.O.
What is the InChIKey of propyl acetate;hydrate?
The InChIKey is UDWVIPXDPNFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.H2O/c1-3-4-7-5(2)6;/h3-4H2,1-2H3;1H2.
What are the key properties of propyl acetate;hydrate?
propyl acetate;hydrate has a molecular weight of 120.15 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl acetate;hydrate is sourced from PubChem (CID 122690555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).