[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate

C16H22O5 — CID 67666062

IUPAC[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate
SMILESCOc1cc(OC)c(C/C=C(\C)COC(C)=O)c(OC)c1
InChIInChI=1S/C16H22O5/c1-11(10-21-12(2)17)6-7-14-15(19-4)8-13(18-3)9-16(14)20-5/h6,8-9H,7,10H2,1-5H3/b11-6+
InChIKeyJBZXAKLXVUHAKE-IZZDOVSWSA-N
MW294.35 g/mol
LogP2.76
Rot. Bonds7

About [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate

[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate (PubChem CID 67666062) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate
PubChem CID67666062
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate
SMILESCOc1cc(OC)c(C/C=C(\C)COC(C)=O)c(OC)c1
InChIInChI=1S/C16H22O5/c1-11(10-21-12(2)17)6-7-14-15(19-4)8-13(18-3)9-16(14)20-5/h6,8-9H,7,10H2,1-5H3/b11-6+
InChIKeyJBZXAKLXVUHAKE-IZZDOVSWSA-N
XLogP2.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,6-dimethoxy-4-methylphenyl)-2-methylbut-2-en-1-ol
CID 10704975
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
2-(4-amino-2,6-dimethoxyphenyl)acetaldehyde
CID 19736742
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
[1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropyl]methanol
CID 116928893
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
4-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119320840
ethyl (E)-4-(2,6-dimethoxy-4-propylphenyl)-2-methylbut-2-enoate
CID 67666524
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
methyl 2-methyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43725845
N-methyl-3-(2,4,6-trimethoxyphenyl)propanehydrazide
CID 116844991

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate?
The IUPAC name of [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate (CID 67666062) is [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate is COc1cc(OC)c(C/C=C(\C)COC(C)=O)c(OC)c1.
What is the InChIKey of [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate?
The InChIKey is JBZXAKLXVUHAKE-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(10-21-12(2)17)6-7-14-15(19-4)8-13(18-3)9-16(14)20-5/h6,8-9H,7,10H2,1-5H3/b11-6+.
What are the key properties of [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate?
[(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-(2,4,6-trimethoxyphenyl)but-2-enyl] acetate is sourced from PubChem (CID 67666062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).