(3-ethenyl-4,5-dimethylphenyl) acetate

C12H14O2 — CID 18976594

IUPAC(3-ethenyl-4,5-dimethylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)cc(C)c1C
InChIInChI=1S/C12H14O2/c1-5-11-7-12(14-10(4)13)6-8(2)9(11)3/h5-7H,1H2,2-4H3
InChIKeyBZZGHSOFLAAECU-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds2

About (3-ethenyl-4,5-dimethylphenyl) acetate

(3-ethenyl-4,5-dimethylphenyl) acetate (PubChem CID 18976594) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-ethenyl-4,5-dimethylphenyl) acetate.

Molecular Properties

Compound Name(3-ethenyl-4,5-dimethylphenyl) acetate
PubChem CID18976594
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3-ethenyl-4,5-dimethylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)cc(C)c1C
InChIInChI=1S/C12H14O2/c1-5-11-7-12(14-10(4)13)6-8(2)9(11)3/h5-7H,1H2,2-4H3
InChIKeyBZZGHSOFLAAECU-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
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

(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
(3-bromo-4-ethenylphenyl) acetate
CID 151856352
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
(3-ethenyl-5-propan-2-ylphenyl) acetate
CID 118269326
3-ethenyl-2,5,6-trimethylphenol;methanol
CID 171080128
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
(6-ethenyl-3-pyridinyl) acetate
CID 74788312
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
[4-[tert-butyl(diphenyl)silyl]oxy-2,6-bis(ethenyl)phenyl] acetate
CID 102427831
(2-chloro-6-methyl-4-pyridinyl) acetate
CID 174361244

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4,5-dimethylphenyl) acetate?
The IUPAC name of (3-ethenyl-4,5-dimethylphenyl) acetate (CID 18976594) is (3-ethenyl-4,5-dimethylphenyl) acetate.
What is the SMILES notation for (3-ethenyl-4,5-dimethylphenyl) acetate?
The canonical SMILES for (3-ethenyl-4,5-dimethylphenyl) acetate is C=Cc1cc(OC(C)=O)cc(C)c1C.
What is the InChIKey of (3-ethenyl-4,5-dimethylphenyl) acetate?
The InChIKey is BZZGHSOFLAAECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-5-11-7-12(14-10(4)13)6-8(2)9(11)3/h5-7H,1H2,2-4H3.
What are the key properties of (3-ethenyl-4,5-dimethylphenyl) acetate?
(3-ethenyl-4,5-dimethylphenyl) acetate has a molecular weight of 190.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4,5-dimethylphenyl) acetate is sourced from PubChem (CID 18976594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).