methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

C24H40O4Si — CID 91742468

IUPACmethyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-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
InChIInChI=1S/C24H40O4Si/c1-6-7-10-13-21(28-29(3,4)5)18-16-20-17-19-23(25)22(20)14-11-8-9-12-15-24(26)27-2/h8,11,16,18,21H,6-7,9-10,12-15,17,19H2,1-5H3/b11-8+,18-16+/t21-/m0/s1
InChIKeyXTDWVPYHPNOUGG-ZCBNKYHGSA-N
MW420.67 g/mol
LogP6.29
Rot. Bonds14

About methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (PubChem CID 91742468) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
PubChem CID91742468
Molecular FormulaC24H40O4Si
Molecular Weight420.67 g/mol
Exact Mass420.27
IUPAC Namemethyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-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
InChIInChI=1S/C24H40O4Si/c1-6-7-10-13-21(28-29(3,4)5)18-16-20-17-19-23(25)22(20)14-11-8-9-12-15-24(26)27-2/h8,11,16,18,21H,6-7,9-10,12-15,17,19H2,1-5H3/b11-8+,18-16+/t21-/m0/s1
InChIKeyXTDWVPYHPNOUGG-ZCBNKYHGSA-N
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 56.29
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-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (CID 91742468) is methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-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.
What is the InChIKey of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The InChIKey is XTDWVPYHPNOUGG-ZCBNKYHGSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-6-7-10-13-21(28-29(3,4)5)18-16-20-17-19-23(25)22(20)14-11-8-9-12-15-24(26)27-2/h8,11,16,18,21H,6-7,9-10,12-15,17,19H2,1-5H3/b11-8+,18-16+/t21-/m0/s1.
What are the key properties of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 420.67 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 91742468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).