ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane

C20H31NO7 — CID 170852318

IUPACethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane
SMILESC=CC#N.C=CC(=O)OCC.C=CC(=O)OCCOC.C=CCOCC1CO1
InChIInChI=1S/C6H10O3.C6H10O2.C5H8O2.C3H3N/c1-3-6(7)9-5-4-8-2;1-2-3-7-4-6-5-8-6;1-3-5(6)7-4-2;1-2-3-4/h3H,1,4-5H2,2H3;2,6H,1,3-5H2;3H,1,4H2,2H3;2H,1H2
InChIKeyGEMIGPVBWGYOKV-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.38
Rot. Bonds10

About ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane

ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane (PubChem CID 170852318) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane
PubChem CID170852318
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Nameethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane
SMILESC=CC#N.C=CC(=O)OCC.C=CC(=O)OCCOC.C=CCOCC1CO1
InChIInChI=1S/C6H10O3.C6H10O2.C5H8O2.C3H3N/c1-3-6(7)9-5-4-8-2;1-2-3-7-4-6-5-8-6;1-3-5(6)7-4-2;1-2-3-4/h3H,1,4-5H2,2H3;2,6H,1,3-5H2;3H,1,4H2,2H3;2H,1H2
InChIKeyGEMIGPVBWGYOKV-UHFFFAOYSA-N
XLogP2.38
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 170852424
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
bis(2-(prop-2-enoxymethyl)oxirane);hydrate
CID 87216937
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
CID 161344274
methoxysilane;2-(prop-2-enoxymethyl)oxirane
CID 173273777
methoxyethene;2-(prop-2-enoxymethyl)oxirane
CID 174894893
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
but-3-enoic acid;2-(prop-2-enoxymethyl)oxirane
CID 174888667
2-(butoxymethyl)oxirane;butyl prop-2-enoate;2-(ethoxymethyl)oxirane;ethyl (E)-but-2-enoate;ethyl prop-2-enoate;2-(heptoxymethyl)oxirane;heptyl prop-2-enoate;2-(hexoxymethyl)oxirane;hexyl prop-2-enoate;6-methoxyhexyl 2-methylprop-2-enoate;2-(methoxymethyl)oxirane;5-methoxypentyl 2-methylprop-2-enoate;2-(pentoxymethyl)oxirane;pentyl prop-2-enoate;2-(propoxymethyl)oxirane;propyl (E)-but-2-enoate;propyl prop-2-enoate
CID 159616894
ethoxyethane;oxiran-2-ylmethyl prop-2-enyl carbonate
CID 87577916

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane?
The IUPAC name of ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane (CID 170852318) is ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane.
What is the SMILES notation for ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane?
The canonical SMILES for ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane is C=CC#N.C=CC(=O)OCC.C=CC(=O)OCCOC.C=CCOCC1CO1.
What is the InChIKey of ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane?
The InChIKey is GEMIGPVBWGYOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H10O2.C5H8O2.C3H3N/c1-3-6(7)9-5-4-8-2;1-2-3-7-4-6-5-8-6;1-3-5(6)7-4-2;1-2-3-4/h3H,1,4-5H2,2H3;2,6H,1,3-5H2;3H,1,4H2,2H3;2H,1H2.
What are the key properties of ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane?
ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane has a molecular weight of 397.47 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane is sourced from PubChem (CID 170852318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).