[4-[(E)-but-2-enyl]phenyl] acetate

C12H14O2 — CID 56613774

IUPAC[4-[(E)-but-2-enyl]phenyl] acetate
SMILESC/C=C/Cc1ccc(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/b4-3+
InChIKeyWDDUJMZWLUOEGJ-ONEGZZNKSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds3

About [4-[(E)-but-2-enyl]phenyl] acetate

[4-[(E)-but-2-enyl]phenyl] acetate (PubChem CID 56613774) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is [4-[(E)-but-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-but-2-enyl]phenyl] acetate
PubChem CID56613774
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name[4-[(E)-but-2-enyl]phenyl] acetate
SMILESC/C=C/Cc1ccc(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/b4-3+
InChIKeyWDDUJMZWLUOEGJ-ONEGZZNKSA-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-but-2-enylphenyl) acetate
CID 57109084
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
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[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
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(4-acetyloxyphenyl) acetate;ethanamine
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[4-(3,4-dioxobutyl)phenyl] acetate
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1-but-2-enoxy-4-but-2-enylbenzene
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methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
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[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
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[4-[(dimethylamino)methyl]phenyl] acetate
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CID 164769807

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-but-2-enyl]phenyl] acetate (CID 56613774) is [4-[(E)-but-2-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-but-2-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-but-2-enyl]phenyl] acetate is C/C=C/Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(E)-but-2-enyl]phenyl] acetate?
The InChIKey is WDDUJMZWLUOEGJ-ONEGZZNKSA-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/b4-3+.
What are the key properties of [4-[(E)-but-2-enyl]phenyl] acetate?
[4-[(E)-but-2-enyl]phenyl] 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-[(E)-but-2-enyl]phenyl] acetate is sourced from PubChem (CID 56613774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).