methyl 4-but-3-enoyloxybenzoate

C12H12O4 — CID 139889158

IUPACmethyl 4-but-3-enoyloxybenzoate
SMILESC=CCC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15-2/h3,5-8H,1,4H2,2H3
InChIKeyVQHDTRVAEGLVPH-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-but-3-enoyloxybenzoate

methyl 4-but-3-enoyloxybenzoate (PubChem CID 139889158) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 4-but-3-enoyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-but-3-enoyloxybenzoate
PubChem CID139889158
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 4-but-3-enoyloxybenzoate
SMILESC=CCC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15-2/h3,5-8H,1,4H2,2H3
InChIKeyVQHDTRVAEGLVPH-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-but-3-enoyloxybenzoate 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

ethenyl 4-but-3-enoyloxybenzoate
CID 67807480
(4-acetylphenyl) but-3-enoate
CID 139889155
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
CID 145152584
methyl 4-[2-(4-methoxycarbonylphenoxy)prop-2-enoxy]benzoate
CID 101211888
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-enoyloxybenzoate?
The IUPAC name of methyl 4-but-3-enoyloxybenzoate (CID 139889158) is methyl 4-but-3-enoyloxybenzoate.
What is the SMILES notation for methyl 4-but-3-enoyloxybenzoate?
The canonical SMILES for methyl 4-but-3-enoyloxybenzoate is C=CCC(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-but-3-enoyloxybenzoate?
The InChIKey is VQHDTRVAEGLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15-2/h3,5-8H,1,4H2,2H3.
What are the key properties of methyl 4-but-3-enoyloxybenzoate?
methyl 4-but-3-enoyloxybenzoate has a molecular weight of 220.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enoyloxybenzoate is sourced from PubChem (CID 139889158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).