[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C28H32O4 — CID 122497079

IUPAC[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESC=CC(C)(/C=C/c1cccc(OC(=O)/C=C/c2ccc(O)c(CO)c2)c1)CCC=C(C)C
InChIInChI=1S/C28H32O4/c1-5-28(4,16-7-8-21(2)3)17-15-22-9-6-10-25(19-22)32-27(31)14-12-23-11-13-26(30)24(18-23)20-29/h5-6,8-15,17-19,29-30H,1,7,16,20H2,2-4H3/b14-12+,17-15+
InChIKeyZZIUOCUDQVJJET-FAHPUHHFSA-N
MW432.56 g/mol
LogP6.46
Rot. Bonds10

About [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate

[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 122497079) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID122497079
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESC=CC(C)(/C=C/c1cccc(OC(=O)/C=C/c2ccc(O)c(CO)c2)c1)CCC=C(C)C
InChIInChI=1S/C28H32O4/c1-5-28(4,16-7-8-21(2)3)17-15-22-9-6-10-25(19-22)32-27(31)14-12-23-11-13-26(30)24(18-23)20-29/h5-6,8-15,17-19,29-30H,1,7,16,20H2,2-4H3/b14-12+,17-15+
InChIKeyZZIUOCUDQVJJET-FAHPUHHFSA-N
XLogP6.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
CID 56833075
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate
CID 142907046
[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 167250035
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (2Z,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 166540489
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620

Frequently Asked Questions

What is the IUPAC name of [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 122497079) is [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate is C=CC(C)(/C=C/c1cccc(OC(=O)/C=C/c2ccc(O)c(CO)c2)c1)CCC=C(C)C.
What is the InChIKey of [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is ZZIUOCUDQVJJET-FAHPUHHFSA-N. The full InChI is InChI=1S/C28H32O4/c1-5-28(4,16-7-8-21(2)3)17-15-22-9-6-10-25(19-22)32-27(31)14-12-23-11-13-26(30)24(18-23)20-29/h5-6,8-15,17-19,29-30H,1,7,16,20H2,2-4H3/b14-12+,17-15+.
What are the key properties of [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 122497079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).