2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione

C31H44O3 — CID 150232745

IUPAC2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C31H44O3/c1-7-8-9-18-26-22-28(32)27-19-21-31(6,34-30(27)29(26)33)20-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h13,15,17,19,21-22H,7-12,14,16,18,20H2,1-6H3
InChIKeyFVVHSNBFZXMMDI-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.44
Rot. Bonds13

About 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione

2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione (PubChem CID 150232745) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione.

Molecular Properties

Compound Name2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione
PubChem CID150232745
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C31H44O3/c1-7-8-9-18-26-22-28(32)27-19-21-31(6,34-30(27)29(26)33)20-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h13,15,17,19,21-22H,7-12,14,16,18,20H2,1-6H3
InChIKeyFVVHSNBFZXMMDI-UHFFFAOYSA-N
XLogP8.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.44
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-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione?
The IUPAC name of 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione (CID 150232745) is 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione.
What is the SMILES notation for 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione?
The canonical SMILES for 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione?
The InChIKey is FVVHSNBFZXMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-7-8-9-18-26-22-28(32)27-19-21-31(6,34-30(27)29(26)33)20-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h13,15,17,19,21-22H,7-12,14,16,18,20H2,1-6H3.
What are the key properties of 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione?
2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione has a molecular weight of 464.69 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-pentyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromene-5,8-dione is sourced from PubChem (CID 150232745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).