but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid

C12H18O4 — CID 174361149

IUPACbut-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
SMILESC=C.C=CC(=O)O.C=CC(=O)OCC=CC
InChIInChI=1S/C7H10O2.C3H4O2.C2H4/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2/h3-5H,2,6H2,1H3;2H,1H2,(H,4,5);1-2H2
InChIKeyBVZICWRTCLUEKA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds4

About but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid

but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid (PubChem CID 174361149) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid.

Molecular Properties

Compound Namebut-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
PubChem CID174361149
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebut-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
SMILESC=C.C=CC(=O)O.C=CC(=O)OCC=CC
InChIInChI=1S/C7H10O2.C3H4O2.C2H4/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2/h3-5H,2,6H2,1H3;2H,1H2,(H,4,5);1-2H2
InChIKeyBVZICWRTCLUEKA-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821
but-2-enyl prop-2-enoate;ethene;trimethoxysilane
CID 174451468
but-2-enyl prop-2-enoate;but-2-ynoic acid
CID 175408783
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
but-2-enyl 3-methylbut-2-enoate
CID 57303003
2-(nona-3,7-dienylamino)ethyl prop-2-enoate
CID 173005917
methane;prop-2-enyl prop-2-enoate
CID 87568259
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene
CID 174889097
but-2-ene;ethyl carbamate;prop-2-enoic acid
CID 174836348

Frequently Asked Questions

What is the IUPAC name of but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid?
The IUPAC name of but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid (CID 174361149) is but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid.
What is the SMILES notation for but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid?
The canonical SMILES for but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid is C=C.C=CC(=O)O.C=CC(=O)OCC=CC.
What is the InChIKey of but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid?
The InChIKey is BVZICWRTCLUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C3H4O2.C2H4/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2/h3-5H,2,6H2,1H3;2H,1H2,(H,4,5);1-2H2.
What are the key properties of but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid?
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid is sourced from PubChem (CID 174361149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).