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

C25H30O5 — CID 6449829

IUPAC1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)ccc(O)c1O
InChIInChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+
InChIKeyFVNFXIPJDHVJGE-REZTVBANSA-N
MW410.51 g/mol
LogP5.56
Rot. Bonds9

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

1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one (PubChem CID 6449829) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one
PubChem CID6449829
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)ccc(O)c1O
InChIInChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+
InChIKeyFVNFXIPJDHVJGE-REZTVBANSA-N
XLogP5.56
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one (CID 6449829) is 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one is CC(C)=CCC/C(C)=C/Cc1c(CCC(=O)c2ccc(O)cc2O)ccc(O)c1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one?
The InChIKey is FVNFXIPJDHVJGE-REZTVBANSA-N. The full InChI is InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one?
1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one is sourced from PubChem (CID 6449829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).