[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate

C12H13BrO2 — CID 11959808

IUPAC[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate
SMILESCC(=O)Oc1c(C)cccc1/C=C/CBr
InChIInChI=1S/C12H13BrO2/c1-9-5-3-6-11(7-4-8-13)12(9)15-10(2)14/h3-7H,8H2,1-2H3/b7-4+
InChIKeyPKYQGHMOCYSSHE-QPJJXVBHSA-N
MW269.14 g/mol
LogP3.33
Rot. Bonds3

About [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate

[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate (PubChem CID 11959808) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate
PubChem CID11959808
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate
SMILESCC(=O)Oc1c(C)cccc1/C=C/CBr
InChIInChI=1S/C12H13BrO2/c1-9-5-3-6-11(7-4-8-13)12(9)15-10(2)14/h3-7H,8H2,1-2H3/b7-4+
InChIKeyPKYQGHMOCYSSHE-QPJJXVBHSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-3-hydroxyprop-1-enyl]-6-methylphenyl] acetate
CID 10774656
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(2-cyano-6-methylphenyl) acetate
CID 91679427
1-(3-bromoprop-1-enyl)-3-fluoro-2-methoxybenzene
CID 169475359
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
(2-formyl-6-methylphenyl) prop-2-enoate
CID 89358403
(2-propanoyl-6-prop-1-enylphenyl) acetate
CID 70447044
N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
[2-(bromomethoxy)-3-formylphenyl] acetate
CID 90920473
(2-ethyl-6-formylphenyl) acetate
CID 156902957
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate?
The IUPAC name of [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate (CID 11959808) is [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate.
What is the SMILES notation for [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate?
The canonical SMILES for [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate is CC(=O)Oc1c(C)cccc1/C=C/CBr.
What is the InChIKey of [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate?
The InChIKey is PKYQGHMOCYSSHE-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-9-5-3-6-11(7-4-8-13)12(9)15-10(2)14/h3-7H,8H2,1-2H3/b7-4+.
What are the key properties of [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate?
[2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate has a molecular weight of 269.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-bromoprop-1-enyl]-6-methylphenyl] acetate is sourced from PubChem (CID 11959808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).