propyl propanoate

C6H12O2 — CID 7803

IUPACpropyl propanoate
SMILESCCCOC(=O)CC
InChIInChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChIKeyMCSINKKTEDDPNK-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds3

About propyl propanoate

propyl propanoate (PubChem CID 7803) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is propyl propanoate.

Molecular Properties

Compound Namepropyl propanoate
PubChem CID7803
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namepropyl propanoate
SMILESCCCOC(=O)CC
InChIInChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChIKeyMCSINKKTEDDPNK-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl Acetate
CID 8857
Butyl Acetate
CID 31272
Butyl propionate
CID 11529
Propyl Acetate
CID 7997
Ethyl Propionate
CID 7749
Ethyl butyrate
CID 7762
Isopropyl Acetate
CID 7915
Isobutyl Acetate
CID 8038
Isobutyl isobutyrate
CID 7351
Methyl propionate
CID 11124
Butyl butyrate
CID 7983
Propionic anhydride
CID 31263

Frequently Asked Questions

What is the IUPAC name of propyl propanoate?
The IUPAC name of propyl propanoate (CID 7803) is propyl propanoate.
What is the SMILES notation for propyl propanoate?
The canonical SMILES for propyl propanoate is CCCOC(=O)CC.
What is the InChIKey of propyl propanoate?
The InChIKey is MCSINKKTEDDPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3.
What are the key properties of propyl propanoate?
propyl propanoate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl propanoate is sourced from PubChem (CID 7803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).