5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid

C51H76O8 — CID 66753015

About 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid

5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid (PubChem CID 66753015) has the molecular formula C51H76O8 and a molecular weight of 817.16 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid.

Molecular Properties

• Compound Name: 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid
• PubChem CID: 66753015
• Molecular Formula: C51H76O8
• Molecular Weight: 817.16 g/mol
• Exact Mass: 816.55
• IUPAC Name: 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid
• SMILES: CC(C)CCCC(C)CC=CC1(C)CCc2cc(OC(CCC(C)C)C(C)CC=CC(C)(CCC(CCCOc3ccc4c(c3)CCCO4)C(=O)O)C(=O)O)ccc2O1
• InChI: InChI=1S/C51H76O8/c1-36(2)14-9-15-38(5)16-10-29-51(8)31-27-42-35-44(22-25-47(42)59-51)58-45(23-20-37(3)4)39(6)17-11-28-50(7,49(54)55)30-26-40(48(52)53)18-12-32-56-43-21-24-46-41(34-43)19-13-33-57-46/h10-11,21-22,24-25,28-29,34-40,45H,9,12-20,23,26-27,30-33H2,1-8H3,(H,52,53)(H,54,55)
• InChIKey: POZIYEXBFBLFQN-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.16
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid?

The IUPAC name of 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid (CID 66753015) is 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid.

What is the SMILES notation for 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid?

The canonical SMILES for 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid is CC(C)CCCC(C)CC=CC1(C)CCc2cc(OC(CCC(C)C)C(C)CC=CC(C)(CCC(CCCOc3ccc4c(c3)CCCO4)C(=O)O)C(=O)O)ccc2O1.

What is the InChIKey of 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid?

The InChIKey is POZIYEXBFBLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76O8/c1-36(2)14-9-15-38(5)16-10-29-51(8)31-27-42-35-44(22-25-47(42)59-51)58-45(23-20-37(3)4)39(6)17-11-28-50(7,49(54)55)30-26-40(48(52)53)18-12-32-56-43-21-24-46-41(34-43)19-13-33-57-46/h10-11,21-22,24-25,28-29,34-40,45H,9,12-20,23,26-27,30-33H2,1-8H3,(H,52,53)(H,54,55).

What are the key properties of 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid?

5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid has a molecular weight of 817.16 g/mol, XLogP of 12.70, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]-2-[5-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]-4,8-dimethylnon-1-enyl]-2-methylhexanedioic acid is sourced from PubChem (CID 66753015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).