2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione

C22H30O3 — CID 154934697

IUPAC2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C22H30O3/c1-5-6-7-11-17-15-19(23)18-12-14-22(4,25-21(18)20(17)24)13-9-8-10-16(2)3/h10,12,14-15H,5-9,11,13H2,1-4H3
InChIKeyFOYFOMOZHXPEQX-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.38
Rot. Bonds8

About 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione

2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione (PubChem CID 154934697) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione
PubChem CID154934697
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C22H30O3/c1-5-6-7-11-17-15-19(23)18-12-14-22(4,25-21(18)20(17)24)13-9-8-10-16(2)3/h10,12,14-15H,5-9,11,13H2,1-4H3
InChIKeyFOYFOMOZHXPEQX-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione?
The IUPAC name of 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione (CID 154934697) is 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione?
The canonical SMILES for 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(CCCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione?
The InChIKey is FOYFOMOZHXPEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-5-6-7-11-17-15-19(23)18-12-14-22(4,25-21(18)20(17)24)13-9-8-10-16(2)3/h10,12,14-15H,5-9,11,13H2,1-4H3.
What are the key properties of 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione?
2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione has a molecular weight of 342.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-methylhex-4-enyl)-7-pentylchromene-5,8-dione is sourced from PubChem (CID 154934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).