2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione

C25H36O3 — CID 146657622

IUPAC2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
SMILESCCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C25H36O3/c1-7-8-9-10-14-24(4,5)20-17-21(26)19-13-16-25(6,15-11-12-18(2)3)28-23(19)22(20)27/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeySSLRZSHOWKRIMK-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.41
Rot. Bonds9

About 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione

2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione (PubChem CID 146657622) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione.

Molecular Properties

Compound Name2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
PubChem CID146657622
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
SMILESCCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C25H36O3/c1-7-8-9-10-14-24(4,5)20-17-21(26)19-13-16-25(6,15-11-12-18(2)3)28-23(19)22(20)27/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeySSLRZSHOWKRIMK-UHFFFAOYSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.41
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-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The IUPAC name of 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione (CID 146657622) is 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione.
What is the SMILES notation for 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The canonical SMILES for 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione is CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
The InChIKey is SSLRZSHOWKRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-7-8-9-10-14-24(4,5)20-17-21(26)19-13-16-25(6,15-11-12-18(2)3)28-23(19)22(20)27/h12-13,16-17H,7-11,14-15H2,1-6H3.
What are the key properties of 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione?
2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione has a molecular weight of 384.56 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione is sourced from PubChem (CID 146657622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).