but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene

C17H24O5 — CID 174889097

IUPACbut-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene
SMILESC=C=C.C=CC(=O)OC(C)C1CO1.C=CC(=O)OCC=CC
InChIInChI=1S/C7H10O3.C7H10O2.C3H4/c1-3-7(8)10-5(2)6-4-9-6;1-3-5-6-9-7(8)4-2;1-3-2/h3,5-6H,1,4H2,2H3;3-5H,2,6H2,1H3;1-2H2
InChIKeyXJCJYUJMIZOKOV-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.75
Rot. Bonds6

About but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene

but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene (PubChem CID 174889097) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene.

Molecular Properties

Compound Namebut-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene
PubChem CID174889097
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namebut-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene
SMILESC=C=C.C=CC(=O)OC(C)C1CO1.C=CC(=O)OCC=CC
InChIInChI=1S/C7H10O3.C7H10O2.C3H4/c1-3-7(8)10-5(2)6-4-9-6;1-3-5-6-9-7(8)4-2;1-3-2/h3,5-6H,1,4H2,2H3;3-5H,2,6H2,1H3;1-2H2
InChIKeyXJCJYUJMIZOKOV-UHFFFAOYSA-N
XLogP2.75
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Launch Full Analysis

Related Compounds

2-methylprop-2-enoic acid;1-(oxiran-2-yl)ethyl prop-2-enoate
CID 174631406
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821
but-2-enyl prop-2-enoate;but-2-ynoic acid
CID 175408783
but-2-enyl prop-2-enoate;ethene;trimethoxysilane
CID 174451468
1-morpholin-2-ylethyl prop-2-enoate
CID 22556289
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
1-(2-cyclohexyl-1,3-dioxolan-4-yl)ethyl prop-2-enoate
CID 135235608
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
3-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 174813594
2-[1-(oxiran-2-yl)ethoxy]-2-oxoacetic acid
CID 151015738
buta-2,3-dienyl prop-2-enoate
CID 91383520

Frequently Asked Questions

What is the IUPAC name of but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene?
The IUPAC name of but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene (CID 174889097) is but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene.
What is the SMILES notation for but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene?
The canonical SMILES for but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene is C=C=C.C=CC(=O)OC(C)C1CO1.C=CC(=O)OCC=CC.
What is the InChIKey of but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene?
The InChIKey is XJCJYUJMIZOKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C7H10O2.C3H4/c1-3-7(8)10-5(2)6-4-9-6;1-3-5-6-9-7(8)4-2;1-3-2/h3,5-6H,1,4H2,2H3;3-5H,2,6H2,1H3;1-2H2.
What are the key properties of but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene?
but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene has a molecular weight of 308.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene is sourced from PubChem (CID 174889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).