[(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate

C22H42O3Si — CID 135016413

About [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate

[(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate (PubChem CID 135016413) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate
• PubChem CID: 135016413
• Molecular Formula: C22H42O3Si
• Molecular Weight: 382.66 g/mol
• Exact Mass: 382.29
• IUPAC Name: [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate
• SMILES: C=CC[C@@H](OC(=O)C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)CCCC
• InChI: InChI=1S/C22H42O3Si/c1-11-14-16-17(4)18(5)21(25-26(9,10)22(6,7)8)19(15-12-2)24-20(23)13-3/h12-13,17-19,21H,2-3,11,14-16H2,1,4-10H3/t17-,18+,19+,21-/m0/s1
• InChIKey: BVQLETXUPQRXLG-PXCRPINLSA-N
• XLogP: 6.51
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate?

The IUPAC name of [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate (CID 135016413) is [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate.

What is the SMILES notation for [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate?

The canonical SMILES for [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)CCCC.

What is the InChIKey of [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate?

The InChIKey is BVQLETXUPQRXLG-PXCRPINLSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-11-14-16-17(4)18(5)21(25-26(9,10)22(6,7)8)19(15-12-2)24-20(23)13-3/h12-13,17-19,21H,2-3,11,14-16H2,1,4-10H3/t17-,18+,19+,21-/m0/s1.

What are the key properties of [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate?

[(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate has a molecular weight of 382.66 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylundec-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 135016413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).