[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate

C28H50O3Si — CID 14851387

IUPAC[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/[C@H]1CC=CC[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C28H50O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-17,19,22,25-27H,8-13,18,20-21,23H2,1-7H3/b19-16+,22-17+/t25-,26+,27?/m1/s1
InChIKeyNVMQWMJASCAHGN-UACPOWTLSA-N
MW462.79 g/mol
LogP8.39
Rot. Bonds14

About [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate

[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate (PubChem CID 14851387) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
PubChem CID14851387
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/[C@H]1CC=CC[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C28H50O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-17,19,22,25-27H,8-13,18,20-21,23H2,1-7H3/b19-16+,22-17+/t25-,26+,27?/m1/s1
InChIKeyNVMQWMJASCAHGN-UACPOWTLSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate?
The IUPAC name of [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate (CID 14851387) is [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate.
What is the SMILES notation for [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate?
The canonical SMILES for [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate is CCCCCCCCC(/C=C/C=C/[C@H]1CC=CC[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate?
The InChIKey is NVMQWMJASCAHGN-UACPOWTLSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-17,19,22,25-27H,8-13,18,20-21,23H2,1-7H3/b19-16+,22-17+/t25-,26+,27?/m1/s1.
What are the key properties of [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate?
[(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate has a molecular weight of 462.79 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-1-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl] acetate is sourced from PubChem (CID 14851387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).