6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid

C30H46O16 — CID 101096929

About 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid

6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid (PubChem CID 101096929) has the molecular formula C30H46O16 and a molecular weight of 662.68 g/mol. Its IUPAC name is 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
• PubChem CID: 101096929
• Molecular Formula: C30H46O16
• Molecular Weight: 662.68 g/mol
• Exact Mass: 662.28
• IUPAC Name: 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)O
• InChI: InChI=1S/C30H46O16/c31-23(32)9-1-2-10-25(35)41-17-3-4-19-43-27(37)13-14-29(39)45-21-7-8-22-46-30(40)16-15-28(38)44-20-6-5-18-42-26(36)12-11-24(33)34/h1-22H2,(H,31,32)(H,33,34)
• InChIKey: OLVJPIGTGLHYND-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 232.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid?

The IUPAC name of 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid (CID 101096929) is 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)O.

What is the InChIKey of 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid?

The InChIKey is OLVJPIGTGLHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O16/c31-23(32)9-1-2-10-25(35)41-17-3-4-19-43-27(37)13-14-29(39)45-21-7-8-22-46-30(40)16-15-28(38)44-20-6-5-18-42-26(36)12-11-24(33)34/h1-22H2,(H,31,32)(H,33,34).

What are the key properties of 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid?

6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid has a molecular weight of 662.68 g/mol, XLogP of 2.66, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid is sourced from PubChem (CID 101096929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).