ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate

C22H44O3Si — CID 56957601

IUPACethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O3Si/c1-10-24-22(23)15-14-20(8)12-11-13-21(9)16-25-26(17(2)3,18(4)5)19(6)7/h14-15,17-21H,10-13,16H2,1-9H3/b15-14+/t20-,21+/m1/s1
InChIKeyXUKJVJBZDHZHML-RMLDSDBCSA-N
MW384.68 g/mol
LogP6.74
Rot. Bonds13

About ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate

ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate (PubChem CID 56957601) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate
PubChem CID56957601
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Nameethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O3Si/c1-10-24-22(23)15-14-20(8)12-11-13-21(9)16-25-26(17(2)3,18(4)5)19(6)7/h14-15,17-21H,10-13,16H2,1-9H3/b15-14+/t20-,21+/m1/s1
InChIKeyXUKJVJBZDHZHML-RMLDSDBCSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate?
The IUPAC name of ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate (CID 56957601) is ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate.
What is the SMILES notation for ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate?
The canonical SMILES for ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate is CCOC(=O)/C=C/[C@H](C)CCC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate?
The InChIKey is XUKJVJBZDHZHML-RMLDSDBCSA-N. The full InChI is InChI=1S/C22H44O3Si/c1-10-24-22(23)15-14-20(8)12-11-13-21(9)16-25-26(17(2)3,18(4)5)19(6)7/h14-15,17-21H,10-13,16H2,1-9H3/b15-14+/t20-,21+/m1/s1.
What are the key properties of ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate?
ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate has a molecular weight of 384.68 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate is sourced from PubChem (CID 56957601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).