methyl formate

C4H8O4 — CID 87178418

IUPACmethyl formate
SMILESCOC=O.COC=O
InChIInChI=1S/2C2H4O2/c2*1-4-2-3/h2*2H,1H3
InChIKeyLLJOGUQSRXUDCC-UHFFFAOYSA-N
MW120.10 g/mol
LogP-0.42
Rot. Bonds2

About methyl formate

methyl formate (PubChem CID 87178418) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is methyl formate.

Molecular Properties

Compound Namemethyl formate
PubChem CID87178418
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Namemethyl formate
SMILESCOC=O.COC=O
InChIInChI=1S/2C2H4O2/c2*1-4-2-3/h2*2H,1H3
InChIKeyLLJOGUQSRXUDCC-UHFFFAOYSA-N
XLogP-0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl tin diformate
CID 129680114
Trimethylantimony diformate
CID 16706823
Methane;tin(2+);diformate
CID 101110730
Dimethyltin(2+) diformate
CID 21989183
Dimethyl carbonate;methyl formate
CID 23113464
Dimethoxymethyl formate
CID 54026188
Methoxymethoxymethyl formate
CID 57465775
Methoxymethane;methyl formate
CID 87178627
Formaldehyde;formic acid;methyl formate
CID 88305536
Formic acid;methanol;methyl formate
CID 89264044
Formyl formate;methane
CID 89446166
CID 90024424
CID 90024424

Frequently Asked Questions

What is the IUPAC name of methyl formate?
The IUPAC name of methyl formate (CID 87178418) is methyl formate.
What is the SMILES notation for methyl formate?
The canonical SMILES for methyl formate is COC=O.COC=O.
What is the InChIKey of methyl formate?
The InChIKey is LLJOGUQSRXUDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O2/c2*1-4-2-3/h2*2H,1H3.
What are the key properties of methyl formate?
methyl formate has a molecular weight of 120.10 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate is sourced from PubChem (CID 87178418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).