2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one

C21H44O4Si3 — CID 20571469

IUPAC2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESC[Si](C)(C)OCC(CCCCCC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C
InChIInChI=1S/C21H44O4Si3/c1-26(2,3)23-17-19(24-27(4,5)6)14-12-10-11-13-18-15-20(16-21(18)22)25-28(7,8)9/h15,19-20H,10-14,16-17H2,1-9H3
InChIKeyBMTOAKAZSNPUGO-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.13
Rot. Bonds13

About 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one

2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one (PubChem CID 20571469) has the molecular formula C21H44O4Si3 and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one
PubChem CID20571469
Molecular FormulaC21H44O4Si3
Molecular Weight444.84 g/mol
Exact Mass444.25
IUPAC Name2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESC[Si](C)(C)OCC(CCCCCC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C
InChIInChI=1S/C21H44O4Si3/c1-26(2,3)23-17-19(24-27(4,5)6)14-12-10-11-13-18-15-20(16-21(18)22)25-28(7,8)9/h15,19-20H,10-14,16-17H2,1-9H3
InChIKeyBMTOAKAZSNPUGO-UHFFFAOYSA-N
XLogP6.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.13
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'}

Analyze 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The IUPAC name of 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one (CID 20571469) is 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The canonical SMILES for 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one is C[Si](C)(C)OCC(CCCCCC1=CC(O[Si](C)(C)C)CC1=O)O[Si](C)(C)C.
What is the InChIKey of 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
The InChIKey is BMTOAKAZSNPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4Si3/c1-26(2,3)23-17-19(24-27(4,5)6)14-12-10-11-13-18-15-20(16-21(18)22)25-28(7,8)9/h15,19-20H,10-14,16-17H2,1-9H3.
What are the key properties of 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one?
2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one has a molecular weight of 444.84 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-bis(trimethylsilyloxy)heptyl]-4-trimethylsilyloxycyclopent-2-en-1-one is sourced from PubChem (CID 20571469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).