propyl formate

C4H8O2 — CID 8073

IUPACpropyl formate
SMILESCCCOC=O
InChIInChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChIKeyKFNNIILCVOLYIR-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.57
Rot. Bonds3

About propyl formate

propyl formate (PubChem CID 8073) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is propyl formate.

Molecular Properties

Compound Namepropyl formate
PubChem CID8073
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Namepropyl formate
SMILESCCCOC=O
InChIInChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChIKeyKFNNIILCVOLYIR-UHFFFAOYSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl formate?
The IUPAC name of propyl formate (CID 8073) is propyl formate.
What is the SMILES notation for propyl formate?
The canonical SMILES for propyl formate is CCCOC=O.
What is the InChIKey of propyl formate?
The InChIKey is KFNNIILCVOLYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3.
What are the key properties of propyl formate?
propyl formate has a molecular weight of 88.11 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl formate is sourced from PubChem (CID 8073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).