(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one

C27H30O2 — CID 127033783

IUPAC(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
SMILESC=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1)CCC=C(C)C
InChIInChI=1S/C27H30O2/c1-5-27(4,18-9-10-21(2)3)19-17-22-13-15-26(29)24(20-22)14-16-25(28)23-11-7-6-8-12-23/h5-8,10-17,19-20,29H,1,9,18H2,2-4H3/b16-14+,19-17+/t27-/m1/s1
InChIKeyYCCNNYQLTPRPNY-UHRREEMOSA-N
MW386.54 g/mol
LogP7.24
Rot. Bonds9

About (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one

(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 127033783) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID127033783
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
SMILESC=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1)CCC=C(C)C
InChIInChI=1S/C27H30O2/c1-5-27(4,18-9-10-21(2)3)19-17-22-13-15-26(29)24(20-22)14-16-25(28)23-11-7-6-8-12-23/h5-8,10-17,19-20,29H,1,9,18H2,2-4H3/b16-14+,19-17+/t27-/m1/s1
InChIKeyYCCNNYQLTPRPNY-UHRREEMOSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one (CID 127033783) is (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one is C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1)CCC=C(C)C.
What is the InChIKey of (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is YCCNNYQLTPRPNY-UHRREEMOSA-N. The full InChI is InChI=1S/C27H30O2/c1-5-27(4,18-9-10-21(2)3)19-17-22-13-15-26(29)24(20-22)14-16-25(28)23-11-7-6-8-12-23/h5-8,10-17,19-20,29H,1,9,18H2,2-4H3/b16-14+,19-17+/t27-/m1/s1.
What are the key properties of (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one?
(E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 386.54 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-hydroxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 127033783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).