ethanol;ethyl formate

C5H12O3 — CID 19366237

IUPACethanol;ethyl formate
SMILESCCO.CCOC=O
InChIInChI=1S/C3H6O2.C2H6O/c1-2-5-3-4;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyHHDQAIOSPFQNNA-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.18
Rot. Bonds2

About ethanol;ethyl formate

ethanol;ethyl formate (PubChem CID 19366237) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is ethanol;ethyl formate.

Molecular Properties

Compound Nameethanol;ethyl formate
PubChem CID19366237
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Nameethanol;ethyl formate
SMILESCCO.CCOC=O
InChIInChI=1S/C3H6O2.C2H6O/c1-2-5-3-4;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyHHDQAIOSPFQNNA-UHFFFAOYSA-N
XLogP0.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl formate?
The IUPAC name of ethanol;ethyl formate (CID 19366237) is ethanol;ethyl formate.
What is the SMILES notation for ethanol;ethyl formate?
The canonical SMILES for ethanol;ethyl formate is CCO.CCOC=O.
What is the InChIKey of ethanol;ethyl formate?
The InChIKey is HHDQAIOSPFQNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H6O/c1-2-5-3-4;1-2-3/h3H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl formate?
ethanol;ethyl formate has a molecular weight of 120.15 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl formate is sourced from PubChem (CID 19366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).