2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione

C22H28O3 — CID 10664886

IUPAC2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
SMILESCC(C)=CCCC1(C)C=CC2=C(O1)C(=O)C(C)=C(CC=C(C)C)C2=O
InChIInChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)17(10-9-15(3)4)16(5)19(23)21(18)25-22/h8-9,11,13H,7,10,12H2,1-6H3
InChIKeyIGNYFPDUTFYBLQ-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.16
Rot. Bonds5

About 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione

2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione (PubChem CID 10664886) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione.

Molecular Properties

Compound Name2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
PubChem CID10664886
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
SMILESCC(C)=CCCC1(C)C=CC2=C(O1)C(=O)C(C)=C(CC=C(C)C)C2=O
InChIInChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)17(10-9-15(3)4)16(5)19(23)21(18)25-22/h8-9,11,13H,7,10,12H2,1-6H3
InChIKeyIGNYFPDUTFYBLQ-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The IUPAC name of 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione (CID 10664886) is 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione.
What is the SMILES notation for 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The canonical SMILES for 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione is CC(C)=CCCC1(C)C=CC2=C(O1)C(=O)C(C)=C(CC=C(C)C)C2=O.
What is the InChIKey of 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The InChIKey is IGNYFPDUTFYBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)17(10-9-15(3)4)16(5)19(23)21(18)25-22/h8-9,11,13H,7,10,12H2,1-6H3.
What are the key properties of 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione has a molecular weight of 340.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromene-5,8-dione is sourced from PubChem (CID 10664886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).