(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate

C15H20O3 — CID 3085213

IUPAC(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate
SMILESC=CCc1ccc(OC(=O)CC(C)C)c(OC)c1
InChIInChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3
InChIKeyPLUVLWUSXQCTNH-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.38
Rot. Bonds6

About (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate

(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate (PubChem CID 3085213) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate
PubChem CID3085213
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate
SMILESC=CCc1ccc(OC(=O)CC(C)C)c(OC)c1
InChIInChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3
InChIKeyPLUVLWUSXQCTNH-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate (CID 3085213) is (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate is C=CCc1ccc(OC(=O)CC(C)C)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate?
The InChIKey is PLUVLWUSXQCTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate?
(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate is sourced from PubChem (CID 3085213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).