methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

C27H46O4Si — CID 91697027

IUPACmethyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18,20,23H,8-9,11-12,14-17,19,21H2,1-7H3/b13-10+,20-18+/t23-/m0/s1
InChIKeyUXKFMHKQLPKDME-HGKKCHJLSA-N
MW462.75 g/mol
LogP7.46
Rot. Bonds14

About methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 91697027) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID91697027
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Namemethyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18,20,23H,8-9,11-12,14-17,19,21H2,1-7H3/b13-10+,20-18+/t23-/m0/s1
InChIKeyUXKFMHKQLPKDME-HGKKCHJLSA-N
XLogP7.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (CID 91697027) is methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is CCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is UXKFMHKQLPKDME-HGKKCHJLSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18,20,23H,8-9,11-12,14-17,19,21H2,1-7H3/b13-10+,20-18+/t23-/m0/s1.
What are the key properties of methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 462.75 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 91697027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).