[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate

C15H20O3 — CID 6428969

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
SMILESC/C=C/c1ccc(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/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyJNVPTYXMIALTSY-AATRIKPKSA-N
MW248.32 g/mol
LogP3.68
Rot. Bonds5

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate (PubChem CID 6428969) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
PubChem CID6428969
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
SMILESC/C=C/c1ccc(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/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyJNVPTYXMIALTSY-AATRIKPKSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
1-(2-methoxy-4-prop-1-enylphenoxy)-3-methylbutan-2-one
CID 79395591
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
ethyl 2-(2-methoxy-4-prop-1-enylphenoxy)propanoate
CID 76914392
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
[2,6-dimethoxy-4-[1-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]ethyl]phenyl] acetate
CID 21160693
1-cyanoethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 47004295
1-(2-methoxy-4-prop-1-enylphenoxy)butan-2-one
CID 76931733
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] N-[4-[[4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89121058
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
ethenyl 3-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]carbonylamino]propanoate
CID 89121053
(4-ethoxyphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18284889

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate (CID 6428969) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate is C/C=C/c1ccc(OC(=O)CC(C)C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate?
The InChIKey is JNVPTYXMIALTSY-AATRIKPKSA-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/h5-8,10-11H,9H2,1-4H3/b6-5+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate is sourced from PubChem (CID 6428969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).