(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate

C12H14O3 — CID 165355215

IUPAC(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
SMILESC=CCc1cc(OC(C)=O)cc(C)c1O
InChIInChI=1S/C12H14O3/c1-4-5-10-7-11(15-9(3)13)6-8(2)12(10)14/h4,6-7,14H,1,5H2,2-3H3
InChIKeySLBFAFDIQDGQNX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.35
Rot. Bonds3

About (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate

(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate (PubChem CID 165355215) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
PubChem CID165355215
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
SMILESC=CCc1cc(OC(C)=O)cc(C)c1O
InChIInChI=1S/C12H14O3/c1-4-5-10-7-11(15-9(3)13)6-8(2)12(10)14/h4,6-7,14H,1,5H2,2-3H3
InChIKeySLBFAFDIQDGQNX-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate?
The IUPAC name of (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate (CID 165355215) is (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate.
What is the SMILES notation for (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate?
The canonical SMILES for (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate is C=CCc1cc(OC(C)=O)cc(C)c1O.
What is the InChIKey of (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate?
The InChIKey is SLBFAFDIQDGQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-5-10-7-11(15-9(3)13)6-8(2)12(10)14/h4,6-7,14H,1,5H2,2-3H3.
What are the key properties of (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate?
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate has a molecular weight of 206.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate is sourced from PubChem (CID 165355215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).