formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate

C8H12O4 — CID 159353031

IUPACformaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=O
InChIInChI=1S/C7H10O3.CH2O/c1-5(2)7(8)10-4-6-3-9-6;1-2/h6H,1,3-4H2,2H3;1H2
InChIKeyLHOKZMFVUMGREI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.32
Rot. Bonds3

About formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate

formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 159353031) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameformaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID159353031
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameformaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=O
InChIInChI=1S/C7H10O3.CH2O/c1-5(2)7(8)10-4-6-3-9-6;1-2/h6H,1,3-4H2,2H3;1H2
InChIKeyLHOKZMFVUMGREI-UHFFFAOYSA-N
XLogP0.32
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
CID 175327746

Frequently Asked Questions

What is the IUPAC name of formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 159353031) is formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=O.
What is the InChIKey of formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is LHOKZMFVUMGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.CH2O/c1-5(2)7(8)10-4-6-3-9-6;1-2/h6H,1,3-4H2,2H3;1H2.
What are the key properties of formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate?
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159353031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).