[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate

C17H24O5 — CID 163106733

IUPAC[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H24O5/c1-6-12(2)17(18)22-9-7-8-13-10-14(19-3)16(21-5)15(11-13)20-4/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t12-/m0/s1
InChIKeyYJYFOAKAJYLRPS-GUOLPTJISA-N
MW308.37 g/mol
LogP3.31
Rot. Bonds8

About [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate

[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate (PubChem CID 163106733) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate
PubChem CID163106733
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H24O5/c1-6-12(2)17(18)22-9-7-8-13-10-14(19-3)16(21-5)15(11-13)20-4/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t12-/m0/s1
InChIKeyYJYFOAKAJYLRPS-GUOLPTJISA-N
XLogP3.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614
1,2,3-trimethoxy-5-[(E)-3-methylpent-1-enyl]benzene
CID 142222347
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
(E)-4-methyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol
CID 6446799
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
(1R,2R)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 162926503
2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 14018328
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate?
The IUPAC name of [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate (CID 163106733) is [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate?
The canonical SMILES for [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate?
The InChIKey is YJYFOAKAJYLRPS-GUOLPTJISA-N. The full InChI is InChI=1S/C17H24O5/c1-6-12(2)17(18)22-9-7-8-13-10-14(19-3)16(21-5)15(11-13)20-4/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t12-/m0/s1.
What are the key properties of [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate?
[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate has a molecular weight of 308.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163106733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).