but-2-enyl prop-2-enoate;but-2-ynoic acid

C11H14O4 — CID 175408783

IUPACbut-2-enyl prop-2-enoate;but-2-ynoic acid
SMILESC=CC(=O)OCC=CC.CC#CC(=O)O
InChIInChI=1S/C7H10O2.C4H4O2/c1-3-5-6-9-7(8)4-2;1-2-3-4(5)6/h3-5H,2,6H2,1H3;1H3,(H,5,6)
InChIKeyWFWACOGKKVEGCB-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.39
Rot. Bonds3

About but-2-enyl prop-2-enoate;but-2-ynoic acid

but-2-enyl prop-2-enoate;but-2-ynoic acid (PubChem CID 175408783) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is but-2-enyl prop-2-enoate;but-2-ynoic acid.

Molecular Properties

Compound Namebut-2-enyl prop-2-enoate;but-2-ynoic acid
PubChem CID175408783
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namebut-2-enyl prop-2-enoate;but-2-ynoic acid
SMILESC=CC(=O)OCC=CC.CC#CC(=O)O
InChIInChI=1S/C7H10O2.C4H4O2/c1-3-5-6-9-7(8)4-2;1-2-3-4(5)6/h3-5H,2,6H2,1H3;1H3,(H,5,6)
InChIKeyWFWACOGKKVEGCB-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-enyl prop-2-enoate;but-2-ynoic acid 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

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;ethene;trimethoxysilane
CID 174451468
but-2-enyl prop-2-enoate;1-(oxiran-2-yl)ethyl prop-2-enoate;propa-1,2-diene
CID 174889097
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
CID 12715034
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
but-2-ynyl prop-2-enoate
CID 14910874
but-2-enyl 3-methylbut-2-enoate
CID 57303003
methane;prop-2-enyl prop-2-enoate
CID 87568259
2-(nona-3,7-dienylamino)ethyl prop-2-enoate
CID 173005917

Frequently Asked Questions

What is the IUPAC name of but-2-enyl prop-2-enoate;but-2-ynoic acid?
The IUPAC name of but-2-enyl prop-2-enoate;but-2-ynoic acid (CID 175408783) is but-2-enyl prop-2-enoate;but-2-ynoic acid.
What is the SMILES notation for but-2-enyl prop-2-enoate;but-2-ynoic acid?
The canonical SMILES for but-2-enyl prop-2-enoate;but-2-ynoic acid is C=CC(=O)OCC=CC.CC#CC(=O)O.
What is the InChIKey of but-2-enyl prop-2-enoate;but-2-ynoic acid?
The InChIKey is WFWACOGKKVEGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C4H4O2/c1-3-5-6-9-7(8)4-2;1-2-3-4(5)6/h3-5H,2,6H2,1H3;1H3,(H,5,6).
What are the key properties of but-2-enyl prop-2-enoate;but-2-ynoic acid?
but-2-enyl prop-2-enoate;but-2-ynoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.39, 3 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;but-2-ynoic acid is sourced from PubChem (CID 175408783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).