9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one

C22H30O3 — CID 85398673

IUPAC9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one
SMILESCC(=CCCC1(C)C=Cc2cc(O)c(C)cc2O1)CC(=O)CC(C)C
InChIInChI=1S/C22H30O3/c1-15(2)11-19(23)12-16(3)7-6-9-22(5)10-8-18-14-20(24)17(4)13-21(18)25-22/h7-8,10,13-15,24H,6,9,11-12H2,1-5H3
InChIKeyAIFCJVAASWMODR-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.60
Rot. Bonds7

About 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one

9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one (PubChem CID 85398673) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one.

Molecular Properties

Compound Name9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one
PubChem CID85398673
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one
SMILESCC(=CCCC1(C)C=Cc2cc(O)c(C)cc2O1)CC(=O)CC(C)C
InChIInChI=1S/C22H30O3/c1-15(2)11-19(23)12-16(3)7-6-9-22(5)10-8-18-14-20(24)17(4)13-21(18)25-22/h7-8,10,13-15,24H,6,9,11-12H2,1-5H3
InChIKeyAIFCJVAASWMODR-UHFFFAOYSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one?
The IUPAC name of 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one (CID 85398673) is 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one.
What is the SMILES notation for 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one?
The canonical SMILES for 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one is CC(=CCCC1(C)C=Cc2cc(O)c(C)cc2O1)CC(=O)CC(C)C.
What is the InChIKey of 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one?
The InChIKey is AIFCJVAASWMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-15(2)11-19(23)12-16(3)7-6-9-22(5)10-8-18-14-20(24)17(4)13-21(18)25-22/h7-8,10,13-15,24H,6,9,11-12H2,1-5H3.
What are the key properties of 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one?
9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one has a molecular weight of 342.48 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one is sourced from PubChem (CID 85398673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).