(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine

C30H65NO2Si2 — CID 12989721

About (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine

(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine (PubChem CID 12989721) has the molecular formula C30H65NO2Si2 and a molecular weight of 528.03 g/mol. Its IUPAC name is (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine.

Molecular Properties

• Compound Name: (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
• PubChem CID: 12989721
• Molecular Formula: C30H65NO2Si2
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.46
• IUPAC Name: (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H65NO2Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33-35(10,11)30(5,6)7)27(31)26-32-34(8,9)29(2,3)4/h24-25,27-28H,12-23,26,31H2,1-11H3/b25-24+/t27-,28+/m0/s1
• InChIKey: PENPPKYECXOREP-XQOJKAMVSA-N
• XLogP: 9.98
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?

The IUPAC name of (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine (CID 12989721) is (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine.

What is the SMILES notation for (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?

The canonical SMILES for (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?

The InChIKey is PENPPKYECXOREP-XQOJKAMVSA-N. The full InChI is InChI=1S/C30H65NO2Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33-35(10,11)30(5,6)7)27(31)26-32-34(8,9)29(2,3)4/h24-25,27-28H,12-23,26,31H2,1-11H3/b25-24+/t27-,28+/m0/s1.

What are the key properties of (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?

(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine has a molecular weight of 528.03 g/mol, XLogP of 9.98, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine is sourced from PubChem (CID 12989721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).