1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione

C23H30O4 — CID 85180308

IUPAC1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione
SMILESC=CC(C)(CCC=C(C)CC(=O)C=C(C)C)CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C23H30O4/c1-6-23(5,11-7-8-17(4)13-19(25)12-16(2)3)15-22(27)20-10-9-18(24)14-21(20)26/h6,8-10,12,14,24,26H,1,7,11,13,15H2,2-5H3
InChIKeyQGXFRTQQPXHULK-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.51
Rot. Bonds10

About 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione

1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione (PubChem CID 85180308) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione
PubChem CID85180308
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione
SMILESC=CC(C)(CCC=C(C)CC(=O)C=C(C)C)CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C23H30O4/c1-6-23(5,11-7-8-17(4)13-19(25)12-16(2)3)15-22(27)20-10-9-18(24)14-21(20)26/h6,8-10,12,14,24,26H,1,7,11,13,15H2,2-5H3
InChIKeyQGXFRTQQPXHULK-UHFFFAOYSA-N
XLogP5.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione (CID 85180308) is 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione is C=CC(C)(CCC=C(C)CC(=O)C=C(C)C)CC(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione?
The InChIKey is QGXFRTQQPXHULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-6-23(5,11-7-8-17(4)13-19(25)12-16(2)3)15-22(27)20-10-9-18(24)14-21(20)26/h6,8-10,12,14,24,26H,1,7,11,13,15H2,2-5H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione?
1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione has a molecular weight of 370.49 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione is sourced from PubChem (CID 85180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).