ethenyl 4-but-3-enoyloxybenzoate

C13H12O4 — CID 67807480

IUPACethenyl 4-but-3-enoyloxybenzoate
SMILESC=CCC(=O)Oc1ccc(C(=O)OC=C)cc1
InChIInChI=1S/C13H12O4/c1-3-5-12(14)17-11-8-6-10(7-9-11)13(15)16-4-2/h3-4,6-9H,1-2,5H2
InChIKeyVYHAEGAXDPITTK-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.47
Rot. Bonds5

About ethenyl 4-but-3-enoyloxybenzoate

ethenyl 4-but-3-enoyloxybenzoate (PubChem CID 67807480) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethenyl 4-but-3-enoyloxybenzoate.

Molecular Properties

Compound Nameethenyl 4-but-3-enoyloxybenzoate
PubChem CID67807480
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameethenyl 4-but-3-enoyloxybenzoate
SMILESC=CCC(=O)Oc1ccc(C(=O)OC=C)cc1
InChIInChI=1S/C13H12O4/c1-3-5-12(14)17-11-8-6-10(7-9-11)13(15)16-4-2/h3-4,6-9H,1-2,5H2
InChIKeyVYHAEGAXDPITTK-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-but-3-enoyloxybenzoate
CID 139889158
(4-acetylphenyl) but-3-enoate
CID 139889155
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
ethenyl 4-fluorobenzoate
CID 54757351
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
ethenyl benzoate
CID 158178912
ethenyl 4-[[4-bis(4-ethenoxycarbonylphenyl)stibanylphenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate
CID 172860438
CID 69279397
CID 69279397
but-3-enoyl 4-bromobenzoate
CID 102305115
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
CID 19348973
[6-(4-hex-5-enoyloxybenzoyl)oxynaphthalen-2-yl] 4-hex-5-enoyloxybenzoate
CID 164792083
(3-methoxyphenyl) but-3-enoate
CID 70109431

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-but-3-enoyloxybenzoate?
The IUPAC name of ethenyl 4-but-3-enoyloxybenzoate (CID 67807480) is ethenyl 4-but-3-enoyloxybenzoate.
What is the SMILES notation for ethenyl 4-but-3-enoyloxybenzoate?
The canonical SMILES for ethenyl 4-but-3-enoyloxybenzoate is C=CCC(=O)Oc1ccc(C(=O)OC=C)cc1.
What is the InChIKey of ethenyl 4-but-3-enoyloxybenzoate?
The InChIKey is VYHAEGAXDPITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-5-12(14)17-11-8-6-10(7-9-11)13(15)16-4-2/h3-4,6-9H,1-2,5H2.
What are the key properties of ethenyl 4-but-3-enoyloxybenzoate?
ethenyl 4-but-3-enoyloxybenzoate has a molecular weight of 232.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-but-3-enoyloxybenzoate is sourced from PubChem (CID 67807480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).