(4-acetylphenyl) but-3-enoate

C12H12O3 — CID 139889155

IUPAC(4-acetylphenyl) but-3-enoate
SMILESC=CCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H12O3/c1-3-4-12(14)15-11-7-5-10(6-8-11)9(2)13/h3,5-8H,1,4H2,2H3
InChIKeyASMCAZXOIOVABC-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.37
Rot. Bonds4

About (4-acetylphenyl) but-3-enoate

(4-acetylphenyl) but-3-enoate (PubChem CID 139889155) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (4-acetylphenyl) but-3-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) but-3-enoate
PubChem CID139889155
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(4-acetylphenyl) but-3-enoate
SMILESC=CCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H12O3/c1-3-4-12(14)15-11-7-5-10(6-8-11)9(2)13/h3,5-8H,1,4H2,2H3
InChIKeyASMCAZXOIOVABC-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
ethenyl 4-but-3-enoyloxybenzoate
CID 67807480
1-(4-ethenoxyphenyl)ethanone
CID 14448263
(4-acetylphenyl) hexanoate
CID 12627444
(3-methoxyphenyl) but-3-enoate
CID 70109431
(4-acetylphenyl) 2-naphthalen-2-ylacetate
CID 8764059
1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
methane;1-[4-[2-(2-prop-2-enoxyethoxy)ethoxy]phenyl]ethanone
CID 161243882
(4-acetylphenyl) carbamate;ethane
CID 163253714
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
1-[4-[2-[bis(prop-2-enyl)amino]ethoxy]phenyl]ethanone
CID 71386650
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) but-3-enoate?
The IUPAC name of (4-acetylphenyl) but-3-enoate (CID 139889155) is (4-acetylphenyl) but-3-enoate.
What is the SMILES notation for (4-acetylphenyl) but-3-enoate?
The canonical SMILES for (4-acetylphenyl) but-3-enoate is C=CCC(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) but-3-enoate?
The InChIKey is ASMCAZXOIOVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-4-12(14)15-11-7-5-10(6-8-11)9(2)13/h3,5-8H,1,4H2,2H3.
What are the key properties of (4-acetylphenyl) but-3-enoate?
(4-acetylphenyl) but-3-enoate has a molecular weight of 204.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) but-3-enoate is sourced from PubChem (CID 139889155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).