[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate

C16H30O3Si — CID 16726241

IUPAC[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C
InChIInChI=1S/C16H30O3Si/c1-9-13(3)14(19-15(17)10-2)11-12-18-20(7,8)16(4,5)6/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m0/s1
InChIKeyMOQFAWHYLIHSJI-UONOGXRCSA-N
MW298.50 g/mol
LogP4.32
Rot. Bonds8

About [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate

[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate (PubChem CID 16726241) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
PubChem CID16726241
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C
InChIInChI=1S/C16H30O3Si/c1-9-13(3)14(19-15(17)10-2)11-12-18-20(7,8)16(4,5)6/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m0/s1
InChIKeyMOQFAWHYLIHSJI-UONOGXRCSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
[(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] prop-2-enoate
CID 11594572
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl] propanoate
CID 134870694
[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
CID 134887120
ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
CID 134982850
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate
CID 138976584
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl] prop-2-enoate
CID 145945198
[6-[Tert-butyl(dimethyl)silyl]oxy-7,7,7-trifluorohept-1-en-4-yl] prop-2-enoate
CID 46837217
Ethyl (4R,5S,2E)-5,7-bis(tert-butyldimethylsilyloxy)-4-methylhept-2-enoate
CID 11373806

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate?
The IUPAC name of [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate (CID 16726241) is [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate.
What is the SMILES notation for [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate?
The canonical SMILES for [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate is C=CC(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C.
What is the InChIKey of [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate?
The InChIKey is MOQFAWHYLIHSJI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-13(3)14(19-15(17)10-2)11-12-18-20(7,8)16(4,5)6/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m0/s1.
What are the key properties of [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate?
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate has a molecular weight of 298.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate is sourced from PubChem (CID 16726241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).