methyl formate

C6H12O6 — CID 162082553

IUPACmethyl formate
SMILESCOC=O.COC=O.COC=O
InChIInChI=1S/3C2H4O2/c3*1-4-2-3/h3*2H,1H3
InChIKeyZCNKOMGAXVJUTJ-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.63
Rot. Bonds3

About methyl formate

methyl formate (PubChem CID 162082553) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl formate.

Molecular Properties

Compound Namemethyl formate
PubChem CID162082553
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Namemethyl formate
SMILESCOC=O.COC=O.COC=O
InChIInChI=1S/3C2H4O2/c3*1-4-2-3/h3*2H,1H3
InChIKeyZCNKOMGAXVJUTJ-UHFFFAOYSA-N
XLogP-0.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl formate?
The IUPAC name of methyl formate (CID 162082553) is methyl formate.
What is the SMILES notation for methyl formate?
The canonical SMILES for methyl formate is COC=O.COC=O.COC=O.
What is the InChIKey of methyl formate?
The InChIKey is ZCNKOMGAXVJUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4O2/c3*1-4-2-3/h3*2H,1H3.
What are the key properties of methyl formate?
methyl formate has a molecular weight of 180.16 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate is sourced from PubChem (CID 162082553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).