3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid

C25H42O11 — CID 20683582

About 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid

3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid (PubChem CID 20683582) has the molecular formula C25H42O11 and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid
• PubChem CID: 20683582
• Molecular Formula: C25H42O11
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.27
• IUPAC Name: 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OCCCOC)C(=O)OCCC(=O)O)C(=O)OCCC(=O)OC
• InChI: InChI=1S/C25H42O11/c1-8-24(4,21(30)36-15-11-19(28)33-7)17-25(5,22(31)35-14-10-18(26)27)16-23(2,3)20(29)34-13-9-12-32-6/h8-17H2,1-7H3,(H,26,27)
• InChIKey: LEUAJNGNJJVENL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid?

The IUPAC name of 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid (CID 20683582) is 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid.

What is the SMILES notation for 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid?

The canonical SMILES for 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCCOC)C(=O)OCCC(=O)O)C(=O)OCCC(=O)OC.

What is the InChIKey of 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid?

The InChIKey is LEUAJNGNJJVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O11/c1-8-24(4,21(30)36-15-11-19(28)33-7)17-25(5,22(31)35-14-10-18(26)27)16-23(2,3)20(29)34-13-9-12-32-6/h8-17H2,1-7H3,(H,26,27).

What are the key properties of 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid?

3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid has a molecular weight of 518.60 g/mol, XLogP of 2.92, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid is sourced from PubChem (CID 20683582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).