(4-but-2-enylphenyl) acetate

C12H14O2 — CID 57109084

IUPAC(4-but-2-enylphenyl) acetate
SMILESCC=CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h3-4,6-9H,5H2,1-2H3
InChIKeyWDDUJMZWLUOEGJ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds3

About (4-but-2-enylphenyl) acetate

(4-but-2-enylphenyl) acetate (PubChem CID 57109084) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (4-but-2-enylphenyl) acetate.

Molecular Properties

Compound Name(4-but-2-enylphenyl) acetate
PubChem CID57109084
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(4-but-2-enylphenyl) acetate
SMILESCC=CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h3-4,6-9H,5H2,1-2H3
InChIKeyWDDUJMZWLUOEGJ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
CID 166013014
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
1-but-2-enoxy-4-but-2-enylbenzene
CID 70608541
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
CID 164769807

Frequently Asked Questions

What is the IUPAC name of (4-but-2-enylphenyl) acetate?
The IUPAC name of (4-but-2-enylphenyl) acetate (CID 57109084) is (4-but-2-enylphenyl) acetate.
What is the SMILES notation for (4-but-2-enylphenyl) acetate?
The canonical SMILES for (4-but-2-enylphenyl) acetate is CC=CCc1ccc(OC(C)=O)cc1.
What is the InChIKey of (4-but-2-enylphenyl) acetate?
The InChIKey is WDDUJMZWLUOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-5-11-6-8-12(9-7-11)14-10(2)13/h3-4,6-9H,5H2,1-2H3.
What are the key properties of (4-but-2-enylphenyl) acetate?
(4-but-2-enylphenyl) acetate has a molecular weight of 190.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-enylphenyl) acetate is sourced from PubChem (CID 57109084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).