2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione

C21H28O3 — CID 146657629

IUPAC2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-10-16-14-18(22)17-11-13-21(4,12-8-9-15(2)3)24-20(17)19(16)23/h9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyHEBMMRMWLSDVHO-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.99
Rot. Bonds7

About 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione

2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione (PubChem CID 146657629) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
PubChem CID146657629
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-10-16-14-18(22)17-11-13-21(4,12-8-9-15(2)3)24-20(17)19(16)23/h9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyHEBMMRMWLSDVHO-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.99
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-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione (CID 146657629) is 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The InChIKey is HEBMMRMWLSDVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-7-10-16-14-18(22)17-11-13-21(4,12-8-9-15(2)3)24-20(17)19(16)23/h9,11,13-14H,5-8,10,12H2,1-4H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione has a molecular weight of 328.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione is sourced from PubChem (CID 146657629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).