[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate

C24H36O5 — CID 86574393

IUPAC[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C/c1ccc(OC(=O)CCCCCC)c(OC)c1
InChIInChI=1S/C24H36O5/c1-4-6-8-10-14-23(25)28-18-12-13-20-16-17-21(22(19-20)27-3)29-24(26)15-11-9-7-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3/b13-12+
InChIKeyUIFYBHSKZOBAHO-OUKQBFOZSA-N
MW404.55 g/mol
LogP6.10
Rot. Bonds15

About [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate

[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate (PubChem CID 86574393) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate.

Molecular Properties

Compound Name[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
PubChem CID86574393
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C/c1ccc(OC(=O)CCCCCC)c(OC)c1
InChIInChI=1S/C24H36O5/c1-4-6-8-10-14-23(25)28-18-12-13-20-16-17-21(22(19-20)27-3)29-24(26)15-11-9-7-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3/b13-12+
InChIKeyUIFYBHSKZOBAHO-OUKQBFOZSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[(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
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate?
The IUPAC name of [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate (CID 86574393) is [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate.
What is the SMILES notation for [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate?
The canonical SMILES for [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate is CCCCCCC(=O)OC/C=C/c1ccc(OC(=O)CCCCCC)c(OC)c1.
What is the InChIKey of [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate?
The InChIKey is UIFYBHSKZOBAHO-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-6-8-10-14-23(25)28-18-12-13-20-16-17-21(22(19-20)27-3)29-24(26)15-11-9-7-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3/b13-12+.
What are the key properties of [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate?
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate has a molecular weight of 404.55 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate is sourced from PubChem (CID 86574393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).