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'}

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Related Compounds

(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
3-Butyl-2-methyl-5-methylidene-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 16046348
Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10991861
Prosta-8(12),13-dien-1-oic acid, 9-oxo-15-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (13E,15S)-
CID 21159433
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 14731773
methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-oxoheptanoate
CID 10384421
(R)-Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10832001
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-4-triethylsilyloxypentanoyl]cyclopent-2-en-1-one
CID 71544953
methyl 7-[(3S)-5-oxo-3-triethylsilyloxycyclopenten-1-yl]heptanoate
CID 99773975
4-[Tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
CID 134901744
trimethylsilyl 7-[5-oxo-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 5352365
1-[3-[Tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]ethanone
CID 11118629

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).