methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate

C22H34O3Si — CID 59153448

IUPACmethyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate
SMILESC#C/C=C/C=C/C(C)C(CC#CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O3Si/c1-9-10-11-13-16-19(2)20(25-26(7,8)22(3,4)5)17-14-12-15-18-21(23)24-6/h1,10-11,13,16,19-20H,15,17-18H2,2-8H3/b11-10+,16-13+
InChIKeyOTEVNBQTCOUMSZ-QDTXCPDVSA-N
MW374.60 g/mol
LogP5.11
Rot. Bonds8

About methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate

methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate (PubChem CID 59153448) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate.

Molecular Properties

Compound Namemethyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate
PubChem CID59153448
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Namemethyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate
SMILESC#C/C=C/C=C/C(C)C(CC#CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O3Si/c1-9-10-11-13-16-19(2)20(25-26(7,8)22(3,4)5)17-14-12-15-18-21(23)24-6/h1,10-11,13,16,19-20H,15,17-18H2,2-8H3/b11-10+,16-13+
InChIKeyOTEVNBQTCOUMSZ-QDTXCPDVSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate?
The IUPAC name of methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate (CID 59153448) is methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate.
What is the SMILES notation for methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate?
The canonical SMILES for methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate is C#C/C=C/C=C/C(C)C(CC#CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate?
The InChIKey is OTEVNBQTCOUMSZ-QDTXCPDVSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-9-10-11-13-16-19(2)20(25-26(7,8)22(3,4)5)17-14-12-15-18-21(23)24-6/h1,10-11,13,16,19-20H,15,17-18H2,2-8H3/b11-10+,16-13+.
What are the key properties of methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate?
methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate has a molecular weight of 374.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,11E)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyltetradeca-9,11-dien-4,13-diynoate is sourced from PubChem (CID 59153448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).