(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

C25H28O4 — CID 42607582

IUPAC(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1O
InChIInChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+
InChIKeyUETBQDPDIVULOK-DKVGIESQSA-N
MW392.50 g/mol
LogP5.93
Rot. Bonds8

About (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 42607582) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID42607582
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1O
InChIInChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+
InChIKeyUETBQDPDIVULOK-DKVGIESQSA-N
XLogP5.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Alizarin
CID 6293
Butein
CID 5281222
2'-Hydroxychalcone
CID 638276
Malabaricone C
CID 100313
2-Acetylhydroquinone
CID 10279
Exifone
CID 40399
Anthrarufin
CID 8328
Maclurin
CID 68213
1-(2,4-Dihydroxyphenyl)-3-(2-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-3,4-dihydroxyphenyl)-1-propanone
CID 6449829
3',4'-Dihydroxyacetophenone
CID 14530
2',3,4-Trihydroxychalcone
CID 5709318
Alizarin Yellow A
CID 70837

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 42607582) is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCC/C(C)=C/Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1O.
What is the InChIKey of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is UETBQDPDIVULOK-DKVGIESQSA-N. The full InChI is InChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+.
What are the key properties of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 42607582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).