4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one

C22H42O4Si — CID 134901744

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
SMILESCCOC(C)OCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H42O4Si/c1-8-24-18(2)25-15-13-11-9-10-12-14-19-16-20(17-21(19)23)26-27(6,7)22(3,4)5/h16,18,20H,8-15,17H2,1-7H3
InChIKeyYYJFBHALEUXVLO-UHFFFAOYSA-N
MW398.66 g/mol
LogP6.02
Rot. Bonds13

About 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one

4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one (PubChem CID 134901744) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
PubChem CID134901744
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
SMILESCCOC(C)OCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H42O4Si/c1-8-24-18(2)25-15-13-11-9-10-12-14-19-16-20(17-21(19)23)26-27(6,7)22(3,4)5/h16,18,20H,8-15,17H2,1-7H3
InChIKeyYYJFBHALEUXVLO-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.02
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one (CID 134901744) is 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one is CCOC(C)OCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?
The InChIKey is YYJFBHALEUXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-24-18(2)25-15-13-11-9-10-12-14-19-16-20(17-21(19)23)26-27(6,7)22(3,4)5/h16,18,20H,8-15,17H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one has a molecular weight of 398.66 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 134901744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).