formic acid;methyl propanoate

C5H10O4 — CID 161212628

IUPACformic acid;methyl propanoate
SMILESCCC(=O)OC.O=CO
InChIInChI=1S/C4H8O2.CH2O2/c1-3-4(5)6-2;2-1-3/h3H2,1-2H3;1H,(H,2,3)
InChIKeyUWLBDSPNLNJOAV-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.27
Rot. Bonds1

About formic acid;methyl propanoate

formic acid;methyl propanoate (PubChem CID 161212628) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is formic acid;methyl propanoate.

Molecular Properties

Compound Nameformic acid;methyl propanoate
PubChem CID161212628
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Nameformic acid;methyl propanoate
SMILESCCC(=O)OC.O=CO
InChIInChI=1S/C4H8O2.CH2O2/c1-3-4(5)6-2;2-1-3/h3H2,1-2H3;1H,(H,2,3)
InChIKeyUWLBDSPNLNJOAV-UHFFFAOYSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
CID 45052167
CID 45052167
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CID 175114705
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CID 175066675
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CID 174517603

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl propanoate?
The IUPAC name of formic acid;methyl propanoate (CID 161212628) is formic acid;methyl propanoate.
What is the SMILES notation for formic acid;methyl propanoate?
The canonical SMILES for formic acid;methyl propanoate is CCC(=O)OC.O=CO.
What is the InChIKey of formic acid;methyl propanoate?
The InChIKey is UWLBDSPNLNJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CH2O2/c1-3-4(5)6-2;2-1-3/h3H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;methyl propanoate?
formic acid;methyl propanoate has a molecular weight of 134.13 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl propanoate is sourced from PubChem (CID 161212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).