ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate

C31H59NO12 — CID 142579008

About ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate

ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate (PubChem CID 142579008) has the molecular formula C31H59NO12 and a molecular weight of 637.81 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
• PubChem CID: 142579008
• Molecular Formula: C31H59NO12
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.40
• IUPAC Name: ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H59NO12/c1-29(2,3)42-26(33)10-12-36-14-16-38-18-20-40-22-23-41-21-19-39-17-15-37-13-11-32-25(28(35)44-31(7,8)9)24-27(34)43-30(4,5)6/h25,32H,10-24H2,1-9H3
• InChIKey: UBIQFRKCFZOCHZ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 146.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The IUPAC name of ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate (CID 142579008) is ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The canonical SMILES for ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The InChIKey is UBIQFRKCFZOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO12/c1-29(2,3)42-26(33)10-12-36-14-16-38-18-20-40-22-23-41-21-19-39-17-15-37-13-11-32-25(28(35)44-31(7,8)9)24-27(34)43-30(4,5)6/h25,32H,10-24H2,1-9H3.

What are the key properties of ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate has a molecular weight of 637.81 g/mol, XLogP of 2.85, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate is sourced from PubChem (CID 142579008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).