(2-prop-2-enylphenyl) acetate;dihydrobromide

C11H14Br2O2 — CID 70043796

IUPAC(2-prop-2-enylphenyl) acetate;dihydrobromide
SMILESBr.Br.C=CCc1ccccc1OC(C)=O
InChIInChI=1S/C11H12O2.2BrH/c1-3-6-10-7-4-5-8-11(10)13-9(2)12;;/h3-5,7-8H,1,6H2,2H3;2*1H
InChIKeyJSJXHXVUEWUHEK-UHFFFAOYSA-N
MW338.04 g/mol
LogP3.50
Rot. Bonds3

About (2-prop-2-enylphenyl) acetate;dihydrobromide

(2-prop-2-enylphenyl) acetate;dihydrobromide (PubChem CID 70043796) has the molecular formula C11H14Br2O2 and a molecular weight of 338.04 g/mol. Its IUPAC name is (2-prop-2-enylphenyl) acetate;dihydrobromide.

Molecular Properties

Compound Name(2-prop-2-enylphenyl) acetate;dihydrobromide
PubChem CID70043796
Molecular FormulaC11H14Br2O2
Molecular Weight338.04 g/mol
Exact Mass335.94
IUPAC Name(2-prop-2-enylphenyl) acetate;dihydrobromide
SMILESBr.Br.C=CCc1ccccc1OC(C)=O
InChIInChI=1S/C11H12O2.2BrH/c1-3-6-10-7-4-5-8-11(10)13-9(2)12;;/h3-5,7-8H,1,6H2,2H3;2*1H
InChIKeyJSJXHXVUEWUHEK-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.04
LogP ≤ 53.50
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

[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2-buta-2,3-dienylphenyl) acetate
CID 91460850
(2-prop-2-enylphenyl) 2-oxoacetate
CID 87234163
[2-(2-methylphenoxy)-6-prop-2-enylphenyl] acetate
CID 13066658
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
(2-acetyloxyphenyl)methyl acetate
CID 10889107
2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
CID 77075220
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
1-[methyl-(2-prop-2-enylphenoxy)phosphoryl]oxy-2-prop-2-enylbenzene
CID 87155986
bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enylphenyl) acetate;dihydrobromide?
The IUPAC name of (2-prop-2-enylphenyl) acetate;dihydrobromide (CID 70043796) is (2-prop-2-enylphenyl) acetate;dihydrobromide.
What is the SMILES notation for (2-prop-2-enylphenyl) acetate;dihydrobromide?
The canonical SMILES for (2-prop-2-enylphenyl) acetate;dihydrobromide is Br.Br.C=CCc1ccccc1OC(C)=O.
What is the InChIKey of (2-prop-2-enylphenyl) acetate;dihydrobromide?
The InChIKey is JSJXHXVUEWUHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.2BrH/c1-3-6-10-7-4-5-8-11(10)13-9(2)12;;/h3-5,7-8H,1,6H2,2H3;2*1H.
What are the key properties of (2-prop-2-enylphenyl) acetate;dihydrobromide?
(2-prop-2-enylphenyl) acetate;dihydrobromide has a molecular weight of 338.04 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enylphenyl) acetate;dihydrobromide is sourced from PubChem (CID 70043796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).