[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate

C14H18O4 — CID 10422217

IUPAC[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate
SMILESCOc1ccc(C/C(C)=C/OC(C)=O)cc1OC
InChIInChI=1S/C14H18O4/c1-10(9-18-11(2)15)7-12-5-6-13(16-3)14(8-12)17-4/h5-6,8-9H,7H2,1-4H3/b10-9+
InChIKeyAMMSPBQAQKIQPO-MDZDMXLPSA-N
MW250.29 g/mol
LogP2.71
Rot. Bonds5

About [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate

[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate (PubChem CID 10422217) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate
PubChem CID10422217
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate
SMILESCOc1ccc(C/C(C)=C/OC(C)=O)cc1OC
InChIInChI=1S/C14H18O4/c1-10(9-18-11(2)15)7-12-5-6-13(16-3)14(8-12)17-4/h5-6,8-9H,7H2,1-4H3/b10-9+
InChIKeyAMMSPBQAQKIQPO-MDZDMXLPSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
CID 103970851
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)acetamide
CID 720349
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
CID 137099066
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethylidene]acetamide
CID 89486960

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate?
The IUPAC name of [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate (CID 10422217) is [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate?
The canonical SMILES for [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate is COc1ccc(C/C(C)=C/OC(C)=O)cc1OC.
What is the InChIKey of [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate?
The InChIKey is AMMSPBQAQKIQPO-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(9-18-11(2)15)7-12-5-6-13(16-3)14(8-12)17-4/h5-6,8-9H,7H2,1-4H3/b10-9+.
What are the key properties of [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate?
[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 10422217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).