(3-ethenyl-5-propan-2-ylphenyl) acetate

C13H16O2 — CID 118269326

IUPAC(3-ethenyl-5-propan-2-ylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)cc(C(C)C)c1
InChIInChI=1S/C13H16O2/c1-5-11-6-12(9(2)3)8-13(7-11)15-10(4)14/h5-9H,1H2,2-4H3
InChIKeyWEJQAMCBWHPGRE-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.38
Rot. Bonds3

About (3-ethenyl-5-propan-2-ylphenyl) acetate

(3-ethenyl-5-propan-2-ylphenyl) acetate (PubChem CID 118269326) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-ethenyl-5-propan-2-ylphenyl) acetate.

Molecular Properties

Compound Name(3-ethenyl-5-propan-2-ylphenyl) acetate
PubChem CID118269326
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3-ethenyl-5-propan-2-ylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)cc(C(C)C)c1
InChIInChI=1S/C13H16O2/c1-5-11-6-12(9(2)3)8-13(7-11)15-10(4)14/h5-9H,1H2,2-4H3
InChIKeyWEJQAMCBWHPGRE-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.38
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

1-ethenyl-3-propan-2-yl-5-(trifluoromethoxy)benzene
CID 118269613
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
(3-ethenyl-5-propanoyloxyphenyl) propanoate
CID 21433030
(3-ethenyl-4,5-dimethylphenyl) acetate
CID 18976594
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
CID 174350722
1-ethenyl-3-nitro-5-propan-2-ylbenzene
CID 118269518
(4-ethenylphenyl) acetate;oxirane
CID 158488844
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-5-propan-2-ylphenyl) acetate?
The IUPAC name of (3-ethenyl-5-propan-2-ylphenyl) acetate (CID 118269326) is (3-ethenyl-5-propan-2-ylphenyl) acetate.
What is the SMILES notation for (3-ethenyl-5-propan-2-ylphenyl) acetate?
The canonical SMILES for (3-ethenyl-5-propan-2-ylphenyl) acetate is C=Cc1cc(OC(C)=O)cc(C(C)C)c1.
What is the InChIKey of (3-ethenyl-5-propan-2-ylphenyl) acetate?
The InChIKey is WEJQAMCBWHPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-11-6-12(9(2)3)8-13(7-11)15-10(4)14/h5-9H,1H2,2-4H3.
What are the key properties of (3-ethenyl-5-propan-2-ylphenyl) acetate?
(3-ethenyl-5-propan-2-ylphenyl) acetate has a molecular weight of 204.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-5-propan-2-ylphenyl) acetate is sourced from PubChem (CID 118269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).