(2-formylphenyl) but-3-enoate

C11H10O3 — CID 24823455

IUPAC(2-formylphenyl) but-3-enoate
SMILESC=CCC(=O)Oc1ccccc1C=O
InChIInChI=1S/C11H10O3/c1-2-5-11(13)14-10-7-4-3-6-9(10)8-12/h2-4,6-8H,1,5H2
InChIKeyZZYQZCBJLLSUTC-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.98
Rot. Bonds4

About (2-formylphenyl) but-3-enoate

(2-formylphenyl) but-3-enoate (PubChem CID 24823455) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (2-formylphenyl) but-3-enoate.

Molecular Properties

Compound Name(2-formylphenyl) but-3-enoate
PubChem CID24823455
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(2-formylphenyl) but-3-enoate
SMILESC=CCC(=O)Oc1ccccc1C=O
InChIInChI=1S/C11H10O3/c1-2-5-11(13)14-10-7-4-3-6-9(10)8-12/h2-4,6-8H,1,5H2
InChIKeyZZYQZCBJLLSUTC-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formylphenyl) hept-6-enoate
CID 87432029
(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
(2-formylphenyl) 3-methylpentanoate
CID 145320755
(2-oxo-1,2-diphenylethyl) but-3-enoate
CID 175286629
methyl 2-(2-formylphenoxy)acetate
CID 5151625
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 44721414
(2-formylphenyl) 2-methoxycarbonyloxybenzoate
CID 10402512
(2-acetylphenyl) (2-formylphenyl) carbonate;ethene
CID 142249621
2-(3-oxobutan-2-yloxy)benzaldehyde
CID 23468859
2-(2-formylphenoxy)butanamide
CID 62900622

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) but-3-enoate?
The IUPAC name of (2-formylphenyl) but-3-enoate (CID 24823455) is (2-formylphenyl) but-3-enoate.
What is the SMILES notation for (2-formylphenyl) but-3-enoate?
The canonical SMILES for (2-formylphenyl) but-3-enoate is C=CCC(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) but-3-enoate?
The InChIKey is ZZYQZCBJLLSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-5-11(13)14-10-7-4-3-6-9(10)8-12/h2-4,6-8H,1,5H2.
What are the key properties of (2-formylphenyl) but-3-enoate?
(2-formylphenyl) but-3-enoate has a molecular weight of 190.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) but-3-enoate is sourced from PubChem (CID 24823455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).