[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate

C33H56O5 — CID 171476606

IUPAC[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H56O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32(34)38-26-23-24-29-27-30(36-2)33(35)31(28-29)37-3/h23-24,27-28,35H,4-22,25-26H2,1-3H3/b24-23+
InChIKeyASWGKHPGDXDDSV-WCWDXBQESA-N
MW532.81 g/mol
LogP9.79
Rot. Bonds25

About [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate (PubChem CID 171476606) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
PubChem CID171476606
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H56O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32(34)38-26-23-24-29-27-30(36-2)33(35)31(28-29)37-3/h23-24,27-28,35H,4-22,25-26H2,1-3H3/b24-23+
InChIKeyASWGKHPGDXDDSV-WCWDXBQESA-N
XLogP9.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate 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-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 2-methylprop-2-enoate
CID 139950809
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
4-[(E)-3-ethoxyprop-1-enyl]-2,6-dimethoxyphenol
CID 13436193
but-2-enyl octanoate
CID 141242223
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
CID 141280976

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate?
The IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate (CID 171476606) is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate.
What is the SMILES notation for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate?
The canonical SMILES for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate?
The InChIKey is ASWGKHPGDXDDSV-WCWDXBQESA-N. The full InChI is InChI=1S/C33H56O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32(34)38-26-23-24-29-27-30(36-2)33(35)31(28-29)37-3/h23-24,27-28,35H,4-22,25-26H2,1-3H3/b24-23+.
What are the key properties of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate?
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate has a molecular weight of 532.81 g/mol, XLogP of 9.79, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate is sourced from PubChem (CID 171476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).