1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C25H28O4 — CID 91431621

IUPAC1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-11-20-15-22(25(29)16-24(20)28)23(27)14-10-19-8-12-21(26)13-9-19/h5,7-10,12-16,26,28-29H,4,6,11H2,1-3H3
InChIKeyRRYKPKZXWKXEML-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.93
Rot. Bonds8

About 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 91431621) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID91431621
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-11-20-15-22(25(29)16-24(20)28)23(27)14-10-19-8-12-21(26)13-9-19/h5,7-10,12-16,26,28-29H,4,6,11H2,1-3H3
InChIKeyRRYKPKZXWKXEML-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
CID 142960819
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 14163455
1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 74819221
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 42607582
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 72776640
1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 163067027
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 91431621) is 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCCC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2)c(O)cc1O.
What is the InChIKey of 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is RRYKPKZXWKXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-11-20-15-22(25(29)16-24(20)28)23(27)14-10-19-8-12-21(26)13-9-19/h5,7-10,12-16,26,28-29H,4,6,11H2,1-3H3.
What are the key properties of 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-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 1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91431621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).