(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)

C42H66N2O12 — CID 24832569

About (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)

(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone) (PubChem CID 24832569) has the molecular formula C42H66N2O12 and a molecular weight of 790.99 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
• PubChem CID: 24832569
• Molecular Formula: C42H66N2O12
• Molecular Weight: 790.99 g/mol
• Exact Mass: 790.46
• IUPAC Name: (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
• SMILES: CC(=O)c1ccc(OCC(O)CNC(C)(C)C)c(COC(C)C)c1.CC(=O)c1ccc(OCC(O)CNC(C)(C)C)c(COC(C)C)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C19H31NO4.C4H4O4/c2*1-13(2)23-11-16-9-15(14(3)21)7-8-18(16)24-12-17(22)10-20-19(4,5)6;5-3(6)1-2-4(7)8/h2*7-9,13,17,20,22H,10-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: GVDPLRWFUXNWSA-WXXKFALUSA-N
• XLogP: 5.60
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)?

The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone) (CID 24832569) is (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone) is CC(=O)c1ccc(OCC(O)CNC(C)(C)C)c(COC(C)C)c1.CC(=O)c1ccc(OCC(O)CNC(C)(C)C)c(COC(C)C)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)?

The InChIKey is GVDPLRWFUXNWSA-WXXKFALUSA-N. The full InChI is InChI=1S/2C19H31NO4.C4H4O4/c2*1-13(2)23-11-16-9-15(14(3)21)7-8-18(16)24-12-17(22)10-20-19(4,5)6;5-3(6)1-2-4(7)8/h2*7-9,13,17,20,22H,10-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)?

(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone) has a molecular weight of 790.99 g/mol, XLogP of 5.60, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone) is sourced from PubChem (CID 24832569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).