methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate

C30H62O5Si3 — CID 5376302

IUPACmethyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C/CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,25-29H,12-13,15-16,18-24H2,1-11H3/b17-14+
InChIKeyKSBRTEUXHFQIAZ-SAPNQHFASA-N
MW587.08 g/mol
LogP8.93
Rot. Bonds19

About methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate

methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate (PubChem CID 5376302) has the molecular formula C30H62O5Si3 and a molecular weight of 587.08 g/mol. Its IUPAC name is methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate
PubChem CID5376302
Molecular FormulaC30H62O5Si3
Molecular Weight587.08 g/mol
Exact Mass586.39
IUPAC Namemethyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C/CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,25-29H,12-13,15-16,18-24H2,1-11H3/b17-14+
InChIKeyKSBRTEUXHFQIAZ-SAPNQHFASA-N
XLogP8.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate (CID 5376302) is methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate is CCCCCC(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C/C=C/CCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate?
The InChIKey is KSBRTEUXHFQIAZ-SAPNQHFASA-N. The full InChI is InChI=1S/C30H62O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,25-29H,12-13,15-16,18-24H2,1-11H3/b17-14+.
What are the key properties of methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate?
methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate has a molecular weight of 587.08 g/mol, XLogP of 8.93, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoctyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 5376302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).