(2-buta-2,3-dienylphenyl) acetate

C12H12O2 — CID 91460850

IUPAC(2-buta-2,3-dienylphenyl) acetate
SMILESC=C=CCc1ccccc1OC(C)=O
InChIInChI=1S/C12H12O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h4-6,8-9H,1,7H2,2H3
InChIKeyDXSXCTPAGMDGSJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.50
Rot. Bonds3

About (2-buta-2,3-dienylphenyl) acetate

(2-buta-2,3-dienylphenyl) acetate (PubChem CID 91460850) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2-buta-2,3-dienylphenyl) acetate.

Molecular Properties

Compound Name(2-buta-2,3-dienylphenyl) acetate
PubChem CID91460850
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(2-buta-2,3-dienylphenyl) acetate
SMILESC=C=CCc1ccccc1OC(C)=O
InChIInChI=1S/C12H12O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h4-6,8-9H,1,7H2,2H3
InChIKeyDXSXCTPAGMDGSJ-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
benzene;(2-ethenylphenyl) acetate
CID 175577038
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792
(2-prop-2-enylphenyl) 2-oxoacetate
CID 87234163
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621

Frequently Asked Questions

What is the IUPAC name of (2-buta-2,3-dienylphenyl) acetate?
The IUPAC name of (2-buta-2,3-dienylphenyl) acetate (CID 91460850) is (2-buta-2,3-dienylphenyl) acetate.
What is the SMILES notation for (2-buta-2,3-dienylphenyl) acetate?
The canonical SMILES for (2-buta-2,3-dienylphenyl) acetate is C=C=CCc1ccccc1OC(C)=O.
What is the InChIKey of (2-buta-2,3-dienylphenyl) acetate?
The InChIKey is DXSXCTPAGMDGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h4-6,8-9H,1,7H2,2H3.
What are the key properties of (2-buta-2,3-dienylphenyl) acetate?
(2-buta-2,3-dienylphenyl) acetate has a molecular weight of 188.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-buta-2,3-dienylphenyl) acetate is sourced from PubChem (CID 91460850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).