[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate

C18H24O5 — CID 86574372

IUPAC[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccc(OC(=O)CCC)c(OC)c1
InChIInChI=1S/C18H24O5/c1-4-7-17(19)22-12-6-9-14-10-11-15(16(13-14)21-3)23-18(20)8-5-2/h6,9-11,13H,4-5,7-8,12H2,1-3H3/b9-6+
InChIKeyPEENEBPZOQREGJ-RMKNXTFCSA-N
MW320.39 g/mol
LogP3.76
Rot. Bonds9

About [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate

[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate (PubChem CID 86574372) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
PubChem CID86574372
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccc(OC(=O)CCC)c(OC)c1
InChIInChI=1S/C18H24O5/c1-4-7-17(19)22-12-6-9-14-10-11-15(16(13-14)21-3)23-18(20)8-5-2/h6,9-11,13H,4-5,7-8,12H2,1-3H3/b9-6+
InChIKeyPEENEBPZOQREGJ-RMKNXTFCSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
CID 56847145
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
CID 70408287

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate?
The IUPAC name of [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate (CID 86574372) is [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate.
What is the SMILES notation for [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate?
The canonical SMILES for [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate is CCCC(=O)OC/C=C/c1ccc(OC(=O)CCC)c(OC)c1.
What is the InChIKey of [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate?
The InChIKey is PEENEBPZOQREGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-7-17(19)22-12-6-9-14-10-11-15(16(13-14)21-3)23-18(20)8-5-2/h6,9-11,13H,4-5,7-8,12H2,1-3H3/b9-6+.
What are the key properties of [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate?
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate has a molecular weight of 320.39 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate is sourced from PubChem (CID 86574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).