[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate

C20H36O4Si — CID 139675796

IUPAC[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)OC1C=C(CCCCCCCO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C20H36O4Si/c1-16(21)24-18-14-17(19(22)15-18)12-10-8-7-9-11-13-23-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3
InChIKeyPMALGFHTYOEXNU-UHFFFAOYSA-N
MW368.59 g/mol
LogP5.18
Rot. Bonds10

About [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate

[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 139675796) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID139675796
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)OC1C=C(CCCCCCCO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C20H36O4Si/c1-16(21)24-18-14-17(19(22)15-18)12-10-8-7-9-11-13-23-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3
InChIKeyPMALGFHTYOEXNU-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 55.18
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

Reticulatamone
CID 85315312
13,13'-Dehydrohomoancepsenolide
CID 10045822
Homoancepsenolide
CID 10318257
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Ancepsenolide
CID 12306780
[(9S,10E,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 13895752
[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 14137557
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 162968314
[(9R,10Z,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 162998885
(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629

Frequently Asked Questions

What is the IUPAC name of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 139675796) is [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate is CC(=O)OC1C=C(CCCCCCCO[Si](C)(C)C(C)(C)C)C(=O)C1.
What is the InChIKey of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is PMALGFHTYOEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-16(21)24-18-14-17(19(22)15-18)12-10-8-7-9-11-13-23-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3.
What are the key properties of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate?
[3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 368.59 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 139675796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).