2-oxopropyl formate

C4H6O3 — CID 10920454

IUPAC2-oxopropyl formate
SMILESCC(=O)COC=O
InChIInChI=1S/C4H6O3/c1-4(6)2-7-3-5/h3H,2H2,1H3
InChIKeyWNVAJGCMEDTLIE-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.25
Rot. Bonds3

About 2-oxopropyl formate

2-oxopropyl formate (PubChem CID 10920454) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 2-oxopropyl formate.

Molecular Properties

Compound Name2-oxopropyl formate
PubChem CID10920454
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name2-oxopropyl formate
SMILESCC(=O)COC=O
InChIInChI=1S/C4H6O3/c1-4(6)2-7-3-5/h3H,2H2,1H3
InChIKeyWNVAJGCMEDTLIE-UHFFFAOYSA-N
XLogP-0.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-1-enoxy)propan-2-one
CID 12741667
(Z)-5-formyloxy-3,4-dimethylpent-3-enoic acid
CID 157349510
N-(2-oxopropoxy)formamide
CID 174709773
[(2Z,4Z)-2-methylhexa-2,4-dienyl] formate
CID 145290933
[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl] formate
CID 144761183
1-(2-methylprop-1-enylamino)oxypropan-2-one
CID 123256071
1-aminooxypropan-2-one
CID 20700160
ethyl formate;methanol
CID 87496134
acetic acid;ethyl formate;hexan-2-one
CID 174494414
ethane-1,1-diol;2-formyloxyacetic acid;1-methoxyethyl 3-oxobutanoate
CID 158964841
5-formyloxypentyl acetate
CID 87520008
tetradecyl 2-formyloxyacetate
CID 54376486

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl formate?
The IUPAC name of 2-oxopropyl formate (CID 10920454) is 2-oxopropyl formate.
What is the SMILES notation for 2-oxopropyl formate?
The canonical SMILES for 2-oxopropyl formate is CC(=O)COC=O.
What is the InChIKey of 2-oxopropyl formate?
The InChIKey is WNVAJGCMEDTLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-4(6)2-7-3-5/h3H,2H2,1H3.
What are the key properties of 2-oxopropyl formate?
2-oxopropyl formate has a molecular weight of 102.09 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl formate is sourced from PubChem (CID 10920454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).