ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate

C29H52O5Si — CID 132500002

About ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate

ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate (PubChem CID 132500002) has the molecular formula C29H52O5Si and a molecular weight of 508.82 g/mol. Its IUPAC name is ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate.

Molecular Properties

• Compound Name: ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate
• PubChem CID: 132500002
• Molecular Formula: C29H52O5Si
• Molecular Weight: 508.82 g/mol
• Exact Mass: 508.36
• IUPAC Name: ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate
• SMILES: C=CC/C(C(=O)OC(C)(C)C)=C(\C=C\C(CCCCC)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H52O5Si/c1-14-16-17-19-22(34-35(12,13)29(9,10)11)20-21-24(26(31)33-28(6,7)8)23(18-15-2)25(30)32-27(3,4)5/h15,20-22H,2,14,16-19H2,1,3-13H3/b21-20+,24-23-
• InChIKey: SATMENGSPDHMNN-HHYPSQHASA-N
• XLogP: 8.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.82
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate?

The IUPAC name of ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate (CID 132500002) is ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate.

What is the SMILES notation for ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate?

The canonical SMILES for ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate is C=CC/C(C(=O)OC(C)(C)C)=C(\C=C\C(CCCCC)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate?

The InChIKey is SATMENGSPDHMNN-HHYPSQHASA-N. The full InChI is InChI=1S/C29H52O5Si/c1-14-16-17-19-22(34-35(12,13)29(9,10)11)20-21-24(26(31)33-28(6,7)8)23(18-15-2)25(30)32-27(3,4)5/h15,20-22H,2,14,16-19H2,1,3-13H3/b21-20+,24-23-.

What are the key properties of ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate?

ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate has a molecular weight of 508.82 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate is sourced from PubChem (CID 132500002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).