3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene

C34H57NO12 — CID 166470257

About 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene

3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene (PubChem CID 166470257) has the molecular formula C34H57NO12 and a molecular weight of 671.83 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene.

Molecular Properties

• Compound Name: 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene
• PubChem CID: 166470257
• Molecular Formula: C34H57NO12
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.39
• IUPAC Name: 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene
• SMILES: CO.COCc1ccccc1.O=CCCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C25H43NO10.C8H10O.CH4O/c27-14-9-7-5-3-1-2-4-6-8-11-22(29)26-25(19-34-16-10-15-28,20-35-17-12-23(30)31)21-36-18-13-24(32)33;1-9-7-8-5-3-2-4-6-8;1-2/h14-15H,1-13,16-21H2,(H,26,29)(H,30,31)(H,32,33);2-6H,7H2,1H3;2H,1H3
• InChIKey: GZHUNHPKQUWCOU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene?

The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene (CID 166470257) is 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene.

What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene?

The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene is CO.COCc1ccccc1.O=CCCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene?

The InChIKey is GZHUNHPKQUWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO10.C8H10O.CH4O/c27-14-9-7-5-3-1-2-4-6-8-11-22(29)26-25(19-34-16-10-15-28,20-35-17-12-23(30)31)21-36-18-13-24(32)33;1-9-7-8-5-3-2-4-6-8;1-2/h14-15H,1-13,16-21H2,(H,26,29)(H,30,31)(H,32,33);2-6H,7H2,1H3;2H,1H3.

What are the key properties of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene?

3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene has a molecular weight of 671.83 g/mol, XLogP of 3.97, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene is sourced from PubChem (CID 166470257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).