4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid

C31H42O5 — CID 67350936

About 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid

4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 67350936) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
• PubChem CID: 67350936
• Molecular Formula: C31H42O5
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.30
• IUPAC Name: 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(OC(=O)C=CC(=O)O)cc(C)c2O1
• InChI: InChI=1S/C31H42O5/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-18-31(6)19-17-26-21-27(20-25(5)30(26)36-31)35-29(34)16-15-28(32)33/h10,12,14-16,20-21H,7-9,11,13,17-19H2,1-6H3,(H,32,33)
• InChIKey: QWBBMKJEMHUHOY-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid (CID 67350936) is 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(OC(=O)C=CC(=O)O)cc(C)c2O1.

What is the InChIKey of 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid?

The InChIKey is QWBBMKJEMHUHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-18-31(6)19-17-26-21-27(20-25(5)30(26)36-31)35-29(34)16-15-28(32)33/h10,12,14-16,20-21H,7-9,11,13,17-19H2,1-6H3,(H,32,33).

What are the key properties of 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid?

4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 494.67 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67350936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).