[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate

C16H30O3Si — CID 138976584

IUPAC[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate
SMILESC=CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C16H30O3Si/c1-8-10-11-14(19-15(17)9-2)12-13-18-20(6,7)16(3,4)5/h8-9,14H,1-2,10-13H2,3-7H3/t14-/m0/s1
InChIKeyNCHOLDMSTPUHQP-AWEZNQCLSA-N
MW298.50 g/mol
LogP4.46
Rot. Bonds9

About [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate

[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate (PubChem CID 138976584) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate
PubChem CID138976584
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate
SMILESC=CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C16H30O3Si/c1-8-10-11-14(19-15(17)9-2)12-13-18-20(6,7)16(3,4)5/h8-9,14H,1-2,10-13H2,3-7H3/t14-/m0/s1
InChIKeyNCHOLDMSTPUHQP-AWEZNQCLSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.46
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

[(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] prop-2-enoate
CID 11594572
[(3S)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-yl] acetate
CID 45101605
9-[Tert-butyl(dimethyl)silyl]oxynona-2,3-dienyl acetate
CID 135015661
[(3R)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 2,2-dimethylpropanoate
CID 135079804
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-2H-oxepin-7-one
CID 138976731
(3E,7S,10E,14S)-7,14-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-dioxacyclotetradeca-3,10-diene-2,9-dione
CID 138976732
ethyl (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252212
(S)-8-((tert-butyldimethylsilyl)oxy)oct-1-en-4-yl acrylate
CID 145865225
[(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
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11380641
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 16726241

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate?
The IUPAC name of [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate (CID 138976584) is [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate?
The canonical SMILES for [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate is C=CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C=C.
What is the InChIKey of [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate?
The InChIKey is NCHOLDMSTPUHQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-8-10-11-14(19-15(17)9-2)12-13-18-20(6,7)16(3,4)5/h8-9,14H,1-2,10-13H2,3-7H3/t14-/m0/s1.
What are the key properties of [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate?
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate has a molecular weight of 298.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate is sourced from PubChem (CID 138976584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).